(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid

C45H50N4O12 — CID 91365596

IUPAC(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid
SMILESNCCCC[C@@H](C(=O)N[C@@H](CC(Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)C(=O)O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C45H50N4O12/c46-24-14-13-23-37(49(44(58)60-28-32-19-9-3-10-20-32)45(59)61-29-33-21-11-4-12-22-33)40(51)47-36(27-34(41(52)53)25-30-15-5-1-6-16-30)39(50)48-38(43(56)57)35(42(54)55)26-31-17-7-2-8-18-31/h1-12,15-22,34-38H,13-14,23-29,46H2,(H,47,51)(H,48,50)(H,52,53)(H,54,55)(H,56,57)/t34?,35?,36-,37-,38-/m0/s1
InChIKeyZAAHTEMSRIWMPB-ZXYHKWHWSA-N
MW838.91 g/mol
LogP4.79
Rot. Bonds23

About (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid (PubChem CID 91365596) has the molecular formula C45H50N4O12 and a molecular weight of 838.91 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid
PubChem CID91365596
Molecular FormulaC45H50N4O12
Molecular Weight838.91 g/mol
Exact Mass838.34
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid
SMILESNCCCC[C@@H](C(=O)N[C@@H](CC(Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)C(=O)O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C45H50N4O12/c46-24-14-13-23-37(49(44(58)60-28-32-19-9-3-10-20-32)45(59)61-29-33-21-11-4-12-22-33)40(51)47-36(27-34(41(52)53)25-30-15-5-1-6-16-30)39(50)48-38(43(56)57)35(42(54)55)26-31-17-7-2-8-18-31/h1-12,15-22,34-38H,13-14,23-29,46H2,(H,47,51)(H,48,50)(H,52,53)(H,54,55)(H,56,57)/t34?,35?,36-,37-,38-/m0/s1
InChIKeyZAAHTEMSRIWMPB-ZXYHKWHWSA-N
XLogP4.79
TPSA251.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.91
LogP ≤ 54.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid with MolForge

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Related Compounds

(4S)-2-benzyl-5-[[(2S)-3-carboxy-1-[[(2S)-2-carboxy-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]-phenylmethoxycarbonylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid
CID 87663912
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
benzyl N-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 88596469
2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 18306543
[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-phenylmethoxycarbonylamino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 70432620
benzyl (2S)-2-[[(2S)-2-[bis(phenylmethoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 99658366
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18307725
5-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-[[(2R)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]pentanedioate
CID 99658351
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18310116
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid (CID 91365596) is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid is NCCCC[C@@H](C(=O)N[C@@H](CC(Cc1ccccc1)C(=O)O)C(=O)N[C@H](C(=O)O)C(Cc1ccccc1)C(=O)O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid?
The InChIKey is ZAAHTEMSRIWMPB-ZXYHKWHWSA-N. The full InChI is InChI=1S/C45H50N4O12/c46-24-14-13-23-37(49(44(58)60-28-32-19-9-3-10-20-32)45(59)61-29-33-21-11-4-12-22-33)40(51)47-36(27-34(41(52)53)25-30-15-5-1-6-16-30)39(50)48-38(43(56)57)35(42(54)55)26-31-17-7-2-8-18-31/h1-12,15-22,34-38H,13-14,23-29,46H2,(H,47,51)(H,48,50)(H,52,53)(H,54,55)(H,56,57)/t34?,35?,36-,37-,38-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid has a molecular weight of 838.91 g/mol, XLogP of 4.79, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[bis(phenylmethoxycarbonyl)amino]hexanoyl]amino]-4-carboxy-5-phenylpentanoyl]amino]-3-benzylbutanedioic acid is sourced from PubChem (CID 91365596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).