(2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide

C61H73N9O6 — CID 10124213

IUPAC(2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide
SMILESN[C@H](CCCCNC(=O)Cc1ccccc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](N)CCCCNC(=O)Cc3ccccc3)cc2)c2ccc(NC(=O)[C@@H](N)CCCCNC(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C61H73N9O6/c62-52(22-10-13-37-65-55(71)40-43-16-4-1-5-17-43)59(74)68-49-31-25-46(26-32-49)58(47-27-33-50(34-28-47)69-60(75)53(63)23-11-14-38-66-56(72)41-44-18-6-2-7-19-44)48-29-35-51(36-30-48)70-61(76)54(64)24-12-15-39-67-57(73)42-45-20-8-3-9-21-45/h1-9,16-21,25-36,52-54,58H,10-15,22-24,37-42,62-64H2,(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,76)/t52-,53-,54+/m1/s1
InChIKeyZEIYVIZRWGMWLI-BIDVAVJBSA-N
MW1028.31 g/mol
LogP7.25
Rot. Bonds30

About (2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide

(2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide (PubChem CID 10124213) has the molecular formula C61H73N9O6 and a molecular weight of 1028.31 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide
PubChem CID10124213
Molecular FormulaC61H73N9O6
Molecular Weight1028.31 g/mol
Exact Mass1027.57
IUPAC Name(2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide
SMILESN[C@H](CCCCNC(=O)Cc1ccccc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](N)CCCCNC(=O)Cc3ccccc3)cc2)c2ccc(NC(=O)[C@@H](N)CCCCNC(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C61H73N9O6/c62-52(22-10-13-37-65-55(71)40-43-16-4-1-5-17-43)59(74)68-49-31-25-46(26-32-49)58(47-27-33-50(34-28-47)69-60(75)53(63)23-11-14-38-66-56(72)41-44-18-6-2-7-19-44)48-29-35-51(36-30-48)70-61(76)54(64)24-12-15-39-67-57(73)42-45-20-8-3-9-21-45/h1-9,16-21,25-36,52-54,58H,10-15,22-24,37-42,62-64H2,(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,76)/t52-,53-,54+/m1/s1
InChIKeyZEIYVIZRWGMWLI-BIDVAVJBSA-N
XLogP7.25
TPSA252.66 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.31
LogP ≤ 57.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide with MolForge

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Related Compounds

2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
(2S)-2-amino-N-hydroxy-5-[[2-(4-phenylphenyl)acetyl]amino]pentanamide
CID 87749823
2-amino-6-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)phenyl]hexanamide
CID 71003915
(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide
CID 72946637
2-amino-N'-hydroxy-N-phenyloctanediamide
CID 89108892
benzyl N-[(5S)-5-amino-6-[4-[bis[4-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]-methylamino]phenyl]methyl]-N-methylanilino]-6-oxohexyl]carbamate
CID 87971646
benzyl N-[(4S)-4-amino-5-[4-(4-fluorophenoxy)anilino]-5-oxopentyl]carbamate
CID 86659466
(2S)-2-amino-6-[(2-pyridin-3-ylacetyl)amino]hexanoic acid
CID 14628128
(2S)-2-[[(2S)-2-amino-6-(3-phenylpropanoylamino)hexanoyl]amino]propanoic acid
CID 11233376
4-(2-aminopentanoylamino)-N-(2-phenylethyl)benzamide
CID 119303509
2-(4-acetamidophenyl)-N-(3-phenylpropyl)acetamide
CID 27647223
N-[(5S)-5,6-diaminohexyl]-2-(4-phenylmethoxyphenyl)acetamide
CID 69001910

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide?
The IUPAC name of (2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide (CID 10124213) is (2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide?
The canonical SMILES for (2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide is N[C@H](CCCCNC(=O)Cc1ccccc1)C(=O)Nc1ccc(C(c2ccc(NC(=O)[C@H](N)CCCCNC(=O)Cc3ccccc3)cc2)c2ccc(NC(=O)[C@@H](N)CCCCNC(=O)Cc3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide?
The InChIKey is ZEIYVIZRWGMWLI-BIDVAVJBSA-N. The full InChI is InChI=1S/C61H73N9O6/c62-52(22-10-13-37-65-55(71)40-43-16-4-1-5-17-43)59(74)68-49-31-25-46(26-32-49)58(47-27-33-50(34-28-47)69-60(75)53(63)23-11-14-38-66-56(72)41-44-18-6-2-7-19-44)48-29-35-51(36-30-48)70-61(76)54(64)24-12-15-39-67-57(73)42-45-20-8-3-9-21-45/h1-9,16-21,25-36,52-54,58H,10-15,22-24,37-42,62-64H2,(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H,69,75)(H,70,76)/t52-,53-,54+/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide?
(2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide has a molecular weight of 1028.31 g/mol, XLogP of 7.25, 30 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-[[4-[[(2R)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]-[4-[[(2S)-2-amino-6-[(2-phenylacetyl)amino]hexanoyl]amino]phenyl]methyl]phenyl]-6-[(2-phenylacetyl)amino]hexanamide is sourced from PubChem (CID 10124213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).