N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane

C145H264N32O46 — CID 159762194

IUPACN-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane
SMILESC.CC(=O)N[C@H]1[C@H](OCCCCCN(N)/C=C(\N)CN(CC(/C=N/CCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2C)=NN)C(CCCCN(Cc2cn(CCCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3C)nn2)Cc2cn(CCCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)C(=O)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O.CC(=O)N[C@H]1[C@H](OCCCCCN(N)/C=C(\N)CN(CC(/C=N/CCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2C)=NN)[C@@H](CCCCN(Cc2cn(CCCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3C)nn2)Cc2cn(CCCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)C(=O)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/2C72H130N16O23.CH4/c2*1-44-59(95)61(97)53(40-89)108-68(44)104-28-18-8-13-23-76-32-49(79-74)37-85(33-48(73)34-86(75)25-14-9-19-30-106-70-57(77-46(3)93)65(101)63(99)55(42-91)110-70)52(67(103)72(5,6)7)22-12-17-24-84(35-50-38-87(82-80-50)26-15-10-20-29-105-69-45(2)60(96)62(98)54(41-90)109-69)36-51-39-88(83-81-51)27-16-11-21-31-107-71-58(78-47(4)94)66(102)64(100)56(43-92)111-71;/h2*32,34,38-39,44-45,52-66,68-71,89-92,95-102H,8-31,33,35-37,40-43,73-75H2,1-7H3,(H,77,93)(H,78,94);1H4/b2*48-34-,76-32+,79-49?;/t44-,45-,52?,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,68-,69-,70-,71-;44-,45-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,68-,69-,70-,71-;/m11./s1
InChIKeyBATSNHYDOTYUJE-MENYTZRQSA-N
MW3191.88 g/mol
LogP-6.42
Rot. Bonds102

About N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane

N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane (PubChem CID 159762194) has the molecular formula C145H264N32O46 and a molecular weight of 3191.88 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane
PubChem CID159762194
Molecular FormulaC145H264N32O46
Molecular Weight3191.88 g/mol
Exact Mass3189.93
IUPAC NameN-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane
SMILESC.CC(=O)N[C@H]1[C@H](OCCCCCN(N)/C=C(\N)CN(CC(/C=N/CCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2C)=NN)C(CCCCN(Cc2cn(CCCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3C)nn2)Cc2cn(CCCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)C(=O)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O.CC(=O)N[C@H]1[C@H](OCCCCCN(N)/C=C(\N)CN(CC(/C=N/CCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2C)=NN)[C@@H](CCCCN(Cc2cn(CCCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3C)nn2)Cc2cn(CCCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)C(=O)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/2C72H130N16O23.CH4/c2*1-44-59(95)61(97)53(40-89)108-68(44)104-28-18-8-13-23-76-32-49(79-74)37-85(33-48(73)34-86(75)25-14-9-19-30-106-70-57(77-46(3)93)65(101)63(99)55(42-91)110-70)52(67(103)72(5,6)7)22-12-17-24-84(35-50-38-87(82-80-50)26-15-10-20-29-105-69-45(2)60(96)62(98)54(41-90)109-69)36-51-39-88(83-81-51)27-16-11-21-31-107-71-58(78-47(4)94)66(102)64(100)56(43-92)111-71;/h2*32,34,38-39,44-45,52-66,68-71,89-92,95-102H,8-31,33,35-37,40-43,73-75H2,1-7H3,(H,77,93)(H,78,94);1H4/b2*48-34-,76-32+,79-49?;/t44-,45-,52?,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,68-,69-,70-,71-;44-,45-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,68-,69-,70-,71-;/m11./s1
InChIKeyBATSNHYDOTYUJE-MENYTZRQSA-N
XLogP-6.42
TPSA1131.58 Ų
H-Bond Donors34
H-Bond Acceptors74
Rotatable Bonds102
Heavy Atoms223
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003191.88
LogP ≤ 5-6.42
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1074

Analyze N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane?
The IUPAC name of N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane (CID 159762194) is N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane.
What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane?
The canonical SMILES for N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane is C.CC(=O)N[C@H]1[C@H](OCCCCCN(N)/C=C(\N)CN(CC(/C=N/CCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2C)=NN)C(CCCCN(Cc2cn(CCCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3C)nn2)Cc2cn(CCCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)C(=O)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O.CC(=O)N[C@H]1[C@H](OCCCCCN(N)/C=C(\N)CN(CC(/C=N/CCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2C)=NN)[C@@H](CCCCN(Cc2cn(CCCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3C)nn2)Cc2cn(CCCCCO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)nn2)C(=O)C(C)(C)C)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane?
The InChIKey is BATSNHYDOTYUJE-MENYTZRQSA-N. The full InChI is InChI=1S/2C72H130N16O23.CH4/c2*1-44-59(95)61(97)53(40-89)108-68(44)104-28-18-8-13-23-76-32-49(79-74)37-85(33-48(73)34-86(75)25-14-9-19-30-106-70-57(77-46(3)93)65(101)63(99)55(42-91)110-70)52(67(103)72(5,6)7)22-12-17-24-84(35-50-38-87(82-80-50)26-15-10-20-29-105-69-45(2)60(96)62(98)54(41-90)109-69)36-51-39-88(83-81-51)27-16-11-21-31-107-71-58(78-47(4)94)66(102)64(100)56(43-92)111-71;/h2*32,34,38-39,44-45,52-66,68-71,89-92,95-102H,8-31,33,35-37,40-43,73-75H2,1-7H3,(H,77,93)(H,78,94);1H4/b2*48-34-,76-32+,79-49?;/t44-,45-,52?,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,68-,69-,70-,71-;44-,45-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,68-,69-,70-,71-;/m11./s1.
What are the key properties of N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane?
N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane has a molecular weight of 3191.88 g/mol, XLogP of -6.42, 102 rotatable bonds, 34 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5S)-5-[[(Z)-3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl-aminoamino]-2-aminoprop-2-enyl]-[3-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentylimino]-2-hydrazinylidenepropyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;methane is sourced from PubChem (CID 159762194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).