(4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C100H130N22O35S2 — CID 121404545

IUPAC(4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC[C@](C)(O)C[C@@H]1C[C@@H]1[C@](C(=O)OC)(c1cc2c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](Cc3cn(CCO[C@@H]4OC(C(=O)O)C(O)[C@H](O)C4O)nn3)NC(=O)[C@H](CC(=O)O)NCC(=O)C[C@H](Cc3cn(CCO[C@@H]4OC(C(=O)O)C(O)[C@H](O)C4O)[nH]3)NC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)nc(O)c5n4)cc3)C(=O)O)C(=O)O)[C@H](O)[C@]3(CC)C=CCN4CC[C@]21[C@@H]43)c1[nH]c2ccccc2c1CCN
InChIInChI=1S/C100H130N22O35S2/c1-7-96(3,149)39-47-32-56(47)99(93(147)152-6,77-55(20-23-101)54-12-9-10-13-59(54)108-77)58-36-57-64(38-65(58)151-5)119(4)90-98(57)22-25-120-24-11-21-97(8-2,89(98)120)91(145)100(90,150)92(146)115-116-95(148)155-30-31-158-159-45-63(84(139)140)111-81(135)62(35-50-43-122(118-114-50)27-29-154-88-74(132)70(128)72(130)76(157-88)86(143)144)110-80(134)61(37-67(125)126)104-42-53(123)34-49(33-51-44-121(117-51)26-28-153-87-73(131)69(127)71(129)75(156-87)85(141)142)106-66(124)19-18-60(83(137)138)109-79(133)46-14-16-48(17-15-46)103-40-52-41-105-78-68(107-52)82(136)113-94(102)112-78/h9-17,21,36,38,41,43-44,47,49,56,60-63,69-76,87-91,103-104,108,117,127-132,145,149-150H,7-8,18-20,22-35,37,39-40,42,45,101H2,1-6H3,(H,106,124)(H,109,133)(H,110,134)(H,111,135)(H,115,146)(H,116,148)(H,125,126)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H3,102,105,112,113,136)/t47-,49-,56-,60-,61-,62-,63-,69-,70-,71?,72?,73?,74?,75?,76?,87+,88+,89-,90+,91+,96-,97+,98+,99-,100-/m0/s1
InChIKeyIBRHPSAPTVJQIQ-GJGDJOFLSA-N
MW2264.39 g/mol
LogP-4.08
Rot. Bonds54

About (4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 121404545) has the molecular formula C100H130N22O35S2 and a molecular weight of 2264.39 g/mol. Its IUPAC name is (4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID121404545
Molecular FormulaC100H130N22O35S2
Molecular Weight2264.39 g/mol
Exact Mass2262.85
IUPAC Name(4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC[C@](C)(O)C[C@@H]1C[C@@H]1[C@](C(=O)OC)(c1cc2c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](Cc3cn(CCO[C@@H]4OC(C(=O)O)C(O)[C@H](O)C4O)nn3)NC(=O)[C@H](CC(=O)O)NCC(=O)C[C@H](Cc3cn(CCO[C@@H]4OC(C(=O)O)C(O)[C@H](O)C4O)[nH]3)NC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)nc(O)c5n4)cc3)C(=O)O)C(=O)O)[C@H](O)[C@]3(CC)C=CCN4CC[C@]21[C@@H]43)c1[nH]c2ccccc2c1CCN
InChIInChI=1S/C100H130N22O35S2/c1-7-96(3,149)39-47-32-56(47)99(93(147)152-6,77-55(20-23-101)54-12-9-10-13-59(54)108-77)58-36-57-64(38-65(58)151-5)119(4)90-98(57)22-25-120-24-11-21-97(8-2,89(98)120)91(145)100(90,150)92(146)115-116-95(148)155-30-31-158-159-45-63(84(139)140)111-81(135)62(35-50-43-122(118-114-50)27-29-154-88-74(132)70(128)72(130)76(157-88)86(143)144)110-80(134)61(37-67(125)126)104-42-53(123)34-49(33-51-44-121(117-51)26-28-153-87-73(131)69(127)71(129)75(156-87)85(141)142)106-66(124)19-18-60(83(137)138)109-79(133)46-14-16-48(17-15-46)103-40-52-41-105-78-68(107-52)82(136)113-94(102)112-78/h9-17,21,36,38,41,43-44,47,49,56,60-63,69-76,87-91,103-104,108,117,127-132,145,149-150H,7-8,18-20,22-35,37,39-40,42,45,101H2,1-6H3,(H,106,124)(H,109,133)(H,110,134)(H,111,135)(H,115,146)(H,116,148)(H,125,126)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H3,102,105,112,113,136)/t47-,49-,56-,60-,61-,62-,63-,69-,70-,71?,72?,73?,74?,75?,76?,87+,88+,89-,90+,91+,96-,97+,98+,99-,100-/m0/s1
InChIKeyIBRHPSAPTVJQIQ-GJGDJOFLSA-N
XLogP-4.08
TPSA863.51 Ų
H-Bond Donors27
H-Bond Acceptors46
Rotatable Bonds54
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002264.39
LogP ≤ 5-4.08
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 121404545) is (4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@](C)(O)C[C@@H]1C[C@@H]1[C@](C(=O)OC)(c1cc2c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](Cc3cn(CCO[C@@H]4OC(C(=O)O)C(O)[C@H](O)C4O)nn3)NC(=O)[C@H](CC(=O)O)NCC(=O)C[C@H](Cc3cn(CCO[C@@H]4OC(C(=O)O)C(O)[C@H](O)C4O)[nH]3)NC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)nc(O)c5n4)cc3)C(=O)O)C(=O)O)[C@H](O)[C@]3(CC)C=CCN4CC[C@]21[C@@H]43)c1[nH]c2ccccc2c1CCN.
What is the InChIKey of (4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is IBRHPSAPTVJQIQ-GJGDJOFLSA-N. The full InChI is InChI=1S/C100H130N22O35S2/c1-7-96(3,149)39-47-32-56(47)99(93(147)152-6,77-55(20-23-101)54-12-9-10-13-59(54)108-77)58-36-57-64(38-65(58)151-5)119(4)90-98(57)22-25-120-24-11-21-97(8-2,89(98)120)91(145)100(90,150)92(146)115-116-95(148)155-30-31-158-159-45-63(84(139)140)111-81(135)62(35-50-43-122(118-114-50)27-29-154-88-74(132)70(128)72(130)76(157-88)86(143)144)110-80(134)61(37-67(125)126)104-42-53(123)34-49(33-51-44-121(117-51)26-28-153-87-73(131)69(127)71(129)75(156-87)85(141)142)106-66(124)19-18-60(83(137)138)109-79(133)46-14-16-48(17-15-46)103-40-52-41-105-78-68(107-52)82(136)113-94(102)112-78/h9-17,21,36,38,41,43-44,47,49,56,60-63,69-76,87-91,103-104,108,117,127-132,145,149-150H,7-8,18-20,22-35,37,39-40,42,45,101H2,1-6H3,(H,106,124)(H,109,133)(H,110,134)(H,111,135)(H,115,146)(H,116,148)(H,125,126)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H3,102,105,112,113,136)/t47-,49-,56-,60-,61-,62-,63-,69-,70-,71?,72?,73?,74?,75?,76?,87+,88+,89-,90+,91+,96-,97+,98+,99-,100-/m0/s1.
What are the key properties of (4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 2264.39 g/mol, XLogP of -4.08, 54 rotatable bonds, 27 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[2-[4-[(2S)-5-[[(2S)-1-[[(2S)-1-[[(1R)-2-[2-[[[(1R,9R,10S,11R,12R,19R)-4-[(1S)-1-[3-(2-aminoethyl)-1H-indol-2-yl]-1-[(1S,2S)-2-[(2S)-2-hydroxy-2-methylbutyl]cyclopropyl]-2-methoxy-2-oxoethyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carbonyl]amino]carbamoyloxy]ethyldisulfanyl]-1-carboxyethyl]amino]-3-[1-[2-[(2R,4S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyethyl]triazol-4-yl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-[[(4S)-4-[[4-[(2-amino-4-hydroxypteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-4-oxopentyl]-1H-diazet-2-yl]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 121404545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).