(2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide

C31H39N3O2S3 — CID 10698489

IUPAC(2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide
SMILESC[C@](N)(CSCc1ccccc1)C(=O)N[C@@](C)(CSCc1ccccc1)C(=O)NCCSCc1ccccc1
InChIInChI=1S/C31H39N3O2S3/c1-30(32,23-38-21-26-14-8-4-9-15-26)28(35)34-31(2,24-39-22-27-16-10-5-11-17-27)29(36)33-18-19-37-20-25-12-6-3-7-13-25/h3-17H,18-24,32H2,1-2H3,(H,33,36)(H,34,35)/t30-,31-/m0/s1
InChIKeyBYZLSMNGSYQEFV-CONSDPRKSA-N
MW581.87 g/mol
LogP5.50
Rot. Bonds16

About (2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide

(2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 10698489) has the molecular formula C31H39N3O2S3 and a molecular weight of 581.87 g/mol. Its IUPAC name is (2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide
PubChem CID10698489
Molecular FormulaC31H39N3O2S3
Molecular Weight581.87 g/mol
Exact Mass581.22
IUPAC Name(2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide
SMILESC[C@](N)(CSCc1ccccc1)C(=O)N[C@@](C)(CSCc1ccccc1)C(=O)NCCSCc1ccccc1
InChIInChI=1S/C31H39N3O2S3/c1-30(32,23-38-21-26-14-8-4-9-15-26)28(35)34-31(2,24-39-22-27-16-10-5-11-17-27)29(36)33-18-19-37-20-25-12-6-3-7-13-25/h3-17H,18-24,32H2,1-2H3,(H,33,36)(H,34,35)/t30-,31-/m0/s1
InChIKeyBYZLSMNGSYQEFV-CONSDPRKSA-N
XLogP5.50
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.87
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[(2S)-2-amino-2-methyl-3-phenylpropanoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 134918907
benzyl N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]amino]-3-benzylsulfanyl-2-methyl-1-oxopropan-2-yl]carbamate
CID 10996347
(2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2,3-dihydroxybutanedioic acid
CID 162335100
bis((2R)-2-amino-3-benzylsulfanyl-2-methylpropanamide);(2S)-2-amino-3-benzylsulfanyl-2-methylpropanamide;2-amino-3-benzylsulfanyl-2-methylpropanamide;(2S)-2-amino-3-benzylsulfanyl-2-methylpropanoic acid;triiodovanadium
CID 162244057
1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511
2-amino-2-methyl-N-(2-phenylethyl)butanamide
CID 73062281
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
2-amino-2-phenyl-N-(2-prop-2-ynylsulfanylethyl)propanamide
CID 114187562
N-(2-benzylsulfanylethyl)-3,3-dimethylbutan-1-amine
CID 60695995
2-(2-benzylsulfanylethylamino)propanoic acid
CID 46706960
3-amino-2,2,3-trimethyl-N-(3-phenylpropyl)butanamide
CID 65269650
N-(2-benzylsulfanylethyl)-2-methoxybenzamide
CID 5225725

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide?
The IUPAC name of (2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide (CID 10698489) is (2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide.
What is the SMILES notation for (2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide?
The canonical SMILES for (2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide is C[C@](N)(CSCc1ccccc1)C(=O)N[C@@](C)(CSCc1ccccc1)C(=O)NCCSCc1ccccc1.
What is the InChIKey of (2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide?
The InChIKey is BYZLSMNGSYQEFV-CONSDPRKSA-N. The full InChI is InChI=1S/C31H39N3O2S3/c1-30(32,23-38-21-26-14-8-4-9-15-26)28(35)34-31(2,24-39-22-27-16-10-5-11-17-27)29(36)33-18-19-37-20-25-12-6-3-7-13-25/h3-17H,18-24,32H2,1-2H3,(H,33,36)(H,34,35)/t30-,31-/m0/s1.
What are the key properties of (2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide?
(2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 581.87 g/mol, XLogP of 5.50, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-benzylsulfanyl-N-[(2R)-3-benzylsulfanyl-1-(2-benzylsulfanylethylamino)-2-methyl-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 10698489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).