(3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C41H39N3O14 — CID 57208633

IUPAC(3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESNC(C(=O)OC(=O)[C@@](CC(=O)O)(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OC(=O)[C@@](CC(=O)O)(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C41H39N3O14/c42-33(34(49)57-36(51)40(23-31(45)46,21-27-13-5-1-6-14-27)43-38(53)55-25-29-17-9-3-10-18-29)35(50)58-37(52)41(24-32(47)48,22-28-15-7-2-8-16-28)44-39(54)56-26-30-19-11-4-12-20-30/h1-20,33H,21-26,42H2,(H,43,53)(H,44,54)(H,45,46)(H,47,48)/t40-,41-/m0/s1
InChIKeyRHQYIFCDDVAIDM-YATWDLPUSA-N
MW797.77 g/mol
LogP3.22
Rot. Bonds18

About (3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 57208633) has the molecular formula C41H39N3O14 and a molecular weight of 797.77 g/mol. Its IUPAC name is (3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID57208633
Molecular FormulaC41H39N3O14
Molecular Weight797.77 g/mol
Exact Mass797.24
IUPAC Name(3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESNC(C(=O)OC(=O)[C@@](CC(=O)O)(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OC(=O)[C@@](CC(=O)O)(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C41H39N3O14/c42-33(34(49)57-36(51)40(23-31(45)46,21-27-13-5-1-6-14-27)43-38(53)55-25-29-17-9-3-10-18-29)35(50)58-37(52)41(24-32(47)48,22-28-15-7-2-8-16-28)44-39(54)56-26-30-19-11-4-12-20-30/h1-20,33H,21-26,42H2,(H,43,53)(H,44,54)(H,45,46)(H,47,48)/t40-,41-/m0/s1
InChIKeyRHQYIFCDDVAIDM-YATWDLPUSA-N
XLogP3.22
TPSA264.02 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.77
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

(6R)-2-amino-6-benzyl-5-oxo-6-(phenylmethoxycarbonylamino)octanedioic acid
CID 70184158
benzyl N-[(2R)-2-benzyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 10361691
methyl (2S)-2-benzyl-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 18648848
methyl 3-hydroxy-2-(hydroxymethyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 86193669
(3R)-4-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 118276566
benzyl N-(2-benzyl-1,3-dihydroxypropan-2-yl)carbamate
CID 102156454
(3S)-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)-4-[[(1R)-1-[(2,2,5,5-tetramethylcyclopentanecarbonyl)amino]propyl]amino]butanoic acid
CID 54506989
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
(3S)-3,5-dimethyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 54094941
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
methyl (2R)-2-benzyl-4-cyclohexyl-2-(phenylmethoxycarbonylamino)butanoate
CID 46180296
ethyl 2-acetamido-2-(phenylmethoxycarbonylamino)propanoate
CID 86743096

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 57208633) is (3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is NC(C(=O)OC(=O)[C@@](CC(=O)O)(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OC(=O)[C@@](CC(=O)O)(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is RHQYIFCDDVAIDM-YATWDLPUSA-N. The full InChI is InChI=1S/C41H39N3O14/c42-33(34(49)57-36(51)40(23-31(45)46,21-27-13-5-1-6-14-27)43-38(53)55-25-29-17-9-3-10-18-29)35(50)58-37(52)41(24-32(47)48,22-28-15-7-2-8-16-28)44-39(54)56-26-30-19-11-4-12-20-30/h1-20,33H,21-26,42H2,(H,43,53)(H,44,54)(H,45,46)(H,47,48)/t40-,41-/m0/s1.
What are the key properties of (3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 797.77 g/mol, XLogP of 3.22, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-amino-3-[(2S)-2-benzyl-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-3-oxopropanoyl]oxy-3-benzyl-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 57208633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).