N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide

C80H150N10O41 — CID 175634468

IUPACN-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide
SMILESCN[C@@H](CCCCNC(=O)C(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CNC(=O)CCC(=O)NCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC)cc1)C(C)C
InChIInChI=1S/C80H150N10O41/c1-48(2)71(79(118)88-63(9-7-17-85-80(81)119)77(116)87-50-12-10-49(11-13-50)25-120-4)89-76(115)62(82-3)8-5-6-16-84-78(117)68(108)47-131-46-61(103)45-130-44-60(102)43-129-42-59(101)41-128-40-58(100)39-127-38-57(99)37-126-36-56(98)35-125-34-55(97)33-124-32-54(96)31-123-30-53(95)29-122-28-52(94)27-121-26-51(93)20-86-70(110)15-14-69(109)83-18-19-90(21-64(104)72(111)74(113)66(106)23-91)22-65(105)73(112)75(114)67(107)24-92/h10-13,48,51-68,71-75,82,91-108,111-114H,5-9,14-47H2,1-4H3,(H,83,109)(H,84,117)(H,86,110)(H,87,116)(H,88,118)(H,89,115)(H3,81,85,119)/t51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62-,63-,64-,65-,66+,67+,68?,71-,72+,73+,74+,75+/m0/s1
InChIKeyRVOWAZYOKDMTBA-XQHPSQCOSA-N
MW1908.11 g/mol
LogP-14.58
Rot. Bonds84

About N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide

N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide (PubChem CID 175634468) has the molecular formula C80H150N10O41 and a molecular weight of 1908.11 g/mol. Its IUPAC name is N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide.

Molecular Properties

Compound NameN-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide
PubChem CID175634468
Molecular FormulaC80H150N10O41
Molecular Weight1908.11 g/mol
Exact Mass1907.00
IUPAC NameN-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide
SMILESCN[C@@H](CCCCNC(=O)C(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CNC(=O)CCC(=O)NCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC)cc1)C(C)C
InChIInChI=1S/C80H150N10O41/c1-48(2)71(79(118)88-63(9-7-17-85-80(81)119)77(116)87-50-12-10-49(11-13-50)25-120-4)89-76(115)62(82-3)8-5-6-16-84-78(117)68(108)47-131-46-61(103)45-130-44-60(102)43-129-42-59(101)41-128-40-58(100)39-127-38-57(99)37-126-36-56(98)35-125-34-55(97)33-124-32-54(96)31-123-30-53(95)29-122-28-52(94)27-121-26-51(93)20-86-70(110)15-14-69(109)83-18-19-90(21-64(104)72(111)74(113)66(106)23-91)22-65(105)73(112)75(114)67(107)24-92/h10-13,48,51-68,71-75,82,91-108,111-114H,5-9,14-47H2,1-4H3,(H,83,109)(H,84,117)(H,86,110)(H,87,116)(H,88,118)(H,89,115)(H3,81,85,119)/t51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62-,63-,64-,65-,66+,67+,68?,71-,72+,73+,74+,75+/m0/s1
InChIKeyRVOWAZYOKDMTBA-XQHPSQCOSA-N
XLogP-14.58
TPSA800.81 Ų
H-Bond Donors31
H-Bond Acceptors43
Rotatable Bonds84
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001908.11
LogP ≤ 5-14.58
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide?
The IUPAC name of N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide (CID 175634468) is N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide.
What is the SMILES notation for N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide?
The canonical SMILES for N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide is CN[C@@H](CCCCNC(=O)C(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)COCC(O)CNC(=O)CCC(=O)NCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC)cc1)C(C)C.
What is the InChIKey of N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide?
The InChIKey is RVOWAZYOKDMTBA-XQHPSQCOSA-N. The full InChI is InChI=1S/C80H150N10O41/c1-48(2)71(79(118)88-63(9-7-17-85-80(81)119)77(116)87-50-12-10-49(11-13-50)25-120-4)89-76(115)62(82-3)8-5-6-16-84-78(117)68(108)47-131-46-61(103)45-130-44-60(102)43-129-42-59(101)41-128-40-58(100)39-127-38-57(99)37-126-36-56(98)35-125-34-55(97)33-124-32-54(96)31-123-30-53(95)29-122-28-52(94)27-121-26-51(93)20-86-70(110)15-14-69(109)83-18-19-90(21-64(104)72(111)74(113)66(106)23-91)22-65(105)73(112)75(114)67(107)24-92/h10-13,48,51-68,71-75,82,91-108,111-114H,5-9,14-47H2,1-4H3,(H,83,109)(H,84,117)(H,86,110)(H,87,116)(H,88,118)(H,89,115)(H3,81,85,119)/t51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62-,63-,64-,65-,66+,67+,68?,71-,72+,73+,74+,75+/m0/s1.
What are the key properties of N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide?
N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide has a molecular weight of 1908.11 g/mol, XLogP of -14.58, 84 rotatable bonds, 31 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-N'-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[[(5S)-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(methoxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(methylamino)-6-oxohexyl]amino]-2-hydroxy-3-oxopropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]butanediamide is sourced from PubChem (CID 175634468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).