[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid

C30H38N4O11 — CID 142727531

IUPAC[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
SMILESNCCCC[C@@H](C(=O)OC(=O)[C@H](CCCCN)N(C(=O)O)C(=O)OCc1ccccc1)N(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C30H38N4O11/c31-17-9-7-15-23(33(27(37)38)29(41)43-19-21-11-3-1-4-12-21)25(35)45-26(36)24(16-8-10-18-32)34(28(39)40)30(42)44-20-22-13-5-2-6-14-22/h1-6,11-14,23-24H,7-10,15-20,31-32H2,(H,37,38)(H,39,40)/t23-,24-/m0/s1
InChIKeyYDIIUOOAWTZHJV-ZEQRLZLVSA-N
MW630.65 g/mol
LogP3.68
Rot. Bonds16

About [(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid

[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid (PubChem CID 142727531) has the molecular formula C30H38N4O11 and a molecular weight of 630.65 g/mol. Its IUPAC name is [(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid.

Molecular Properties

Compound Name[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
PubChem CID142727531
Molecular FormulaC30H38N4O11
Molecular Weight630.65 g/mol
Exact Mass630.25
IUPAC Name[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
SMILESNCCCC[C@@H](C(=O)OC(=O)[C@H](CCCCN)N(C(=O)O)C(=O)OCc1ccccc1)N(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C30H38N4O11/c31-17-9-7-15-23(33(27(37)38)29(41)43-19-21-11-3-1-4-12-21)25(35)45-26(36)24(16-8-10-18-32)34(28(39)40)30(42)44-20-22-13-5-2-6-14-22/h1-6,11-14,23-24H,7-10,15-20,31-32H2,(H,37,38)(H,39,40)/t23-,24-/m0/s1
InChIKeyYDIIUOOAWTZHJV-ZEQRLZLVSA-N
XLogP3.68
TPSA229.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.65
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
CID 21045247
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid
CID 77179098
benzyl N-[(2R)-1,5-diamino-1-oxopentan-2-yl]-N-[(4-hydroxyphenyl)methyl]carbamate
CID 67793119
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 21074486
(2S,4R,5R)-5-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid
CID 22828227
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid
CID 91365596
(2S)-6-amino-2-(4-nitro-N-phenylmethoxycarbonylanilino)hexanoic acid
CID 21363112

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid?
The IUPAC name of [(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid (CID 142727531) is [(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid.
What is the SMILES notation for [(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid?
The canonical SMILES for [(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid is NCCCC[C@@H](C(=O)OC(=O)[C@H](CCCCN)N(C(=O)O)C(=O)OCc1ccccc1)N(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid?
The InChIKey is YDIIUOOAWTZHJV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H38N4O11/c31-17-9-7-15-23(33(27(37)38)29(41)43-19-21-11-3-1-4-12-21)25(35)45-26(36)24(16-8-10-18-32)34(28(39)40)30(42)44-20-22-13-5-2-6-14-22/h1-6,11-14,23-24H,7-10,15-20,31-32H2,(H,37,38)(H,39,40)/t23-,24-/m0/s1.
What are the key properties of [(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid?
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid has a molecular weight of 630.65 g/mol, XLogP of 3.68, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid is sourced from PubChem (CID 142727531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).