(4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide — IUPAC name, SMILES, InChIKey & properties

Name: (4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide

(4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide (PubChem CID 159724511) has the molecular formula C75H127N11O21 and a molecular weight of 1518.90 g/mol. Its IUPAC name is (4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide.

Molecular Properties

Compound Name	(4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide
PubChem CID	159724511
Molecular Formula	C75H127N11O21
Molecular Weight	1518.90 g/mol
Exact Mass	1517.92
IUPAC Name	(4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide
SMILES	CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)C[C@H](C(=O)NC)[C@@H](C)O)[C@@H](C)O.CC[C@H](C)[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](C)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChI	InChI=1S/C42H66N8O13.C33H61N3O8/c1-5-22(2)29(20-34(56)37(24(4)52)50-39(61)26(10-15-36(58)59)18-32(54)23(3)21-51)41(63)48-30(13-14-35(43)57)33(55)19-27(17-25-8-11-28(53)12-9-25)40(62)49-31(38(44)60)7-6-16-47-42(45)46;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(42)35-23(2)28(40)20-26(22-37)32(43)36-31(25(4)39)29(41)21-27(24(3)38)33(44)34-5/h8-9,11-12,22-24,26-27,29-31,37,51-53H,5-7,10,13-21H2,1-4H3,(H2,43,57)(H2,44,60)(H,48,63)(H,49,62)(H,50,61)(H,58,59)(H4,45,46,47);23-27,31,37-39H,6-22H2,1-5H3,(H,34,44)(H,35,42)(H,36,43)/t22-,23-,24+,26+,27+,29-,30-,31-,37-;23-,24+,25+,26-,27-,31-/m00/s1
InChIKey	NALQCVQJJLQGRW-IGTRRBNXSA-N
XLogP	1.95
TPSA	569.21 Å²
H-Bond Donors	17
H-Bond Acceptors	21
Rotatable Bonds	59
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.90
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide?

The IUPAC name of (4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide (CID 159724511) is (4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide.

What is the SMILES notation for (4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide?

The canonical SMILES for (4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)C[C@@H](CO)C(=O)N[C@H](C(=O)C[C@H](C(=O)NC)[C@@H](C)O)[C@@H](C)O.CC[C@H](C)[C@H](CC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)CC(=O)[C@@H](C)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide?

The InChIKey is NALQCVQJJLQGRW-IGTRRBNXSA-N. The full InChI is InChI=1S/C42H66N8O13.C33H61N3O8/c1-5-22(2)29(20-34(56)37(24(4)52)50-39(61)26(10-15-36(58)59)18-32(54)23(3)21-51)41(63)48-30(13-14-35(43)57)33(55)19-27(17-25-8-11-28(53)12-9-25)40(62)49-31(38(44)60)7-6-16-47-42(45)46;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(42)35-23(2)28(40)20-26(22-37)32(43)36-31(25(4)39)29(41)21-27(24(3)38)33(44)34-5/h8-9,11-12,22-24,26-27,29-31,37,51-53H,5-7,10,13-21H2,1-4H3,(H2,43,57)(H2,44,60)(H,48,63)(H,49,62)(H,50,61)(H,58,59)(H4,45,46,47);23-27,31,37-39H,6-22H2,1-5H3,(H,34,44)(H,35,42)(H,36,43)/t22-,23-,24+,26+,27+,29-,30-,31-,37-;23-,24+,25+,26-,27-,31-/m00/s1.

What are the key properties of (4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide?

Where does this data come from?

All data for (4R,7S)-4-[[(2R,3S,6S,7S)-6-[[(4S,7R)-1-amino-8-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-7-[(4-hydroxyphenyl)methyl]-1,5,8-trioxooctan-4-yl]carbamoyl]-2-hydroxy-7-methyl-4-oxononan-3-yl]carbamoyl]-8-hydroxy-7-methyl-6-oxooctanoic acid;N-[(2S,5S)-6-[[(2R,3S,6S,7R)-2,7-dihydroxy-6-(methylcarbamoyl)-4-oxooctan-3-yl]amino]-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]hexadecanamide is sourced from PubChem (CID 159724511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).