(2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

C32H38N4O8S2 — CID 18596069

IUPAC(2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CSSCC(C)C(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O)C(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C32H38N4O8S2/c1-19(29(39)35-15-23(13-25(35)31(41)42)33-27(37)21-9-5-3-6-10-21)17-45-46-18-20(2)30(40)36-16-24(14-26(36)32(43)44)34-28(38)22-11-7-4-8-12-22/h3-12,19-20,23-26H,13-18H2,1-2H3,(H,33,37)(H,34,38)(H,41,42)(H,43,44)/t19?,20?,23-,24-,25+,26+/m1/s1
InChIKeySZNVCBZCHADNFO-ADAPKWEVSA-N
MW670.81 g/mol
LogP2.61
Rot. Bonds13

About (2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18596069) has the molecular formula C32H38N4O8S2 and a molecular weight of 670.81 g/mol. Its IUPAC name is (2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID18596069
Molecular FormulaC32H38N4O8S2
Molecular Weight670.81 g/mol
Exact Mass670.21
IUPAC Name(2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CSSCC(C)C(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O)C(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C32H38N4O8S2/c1-19(29(39)35-15-23(13-25(35)31(41)42)33-27(37)21-9-5-3-6-10-21)17-45-46-18-20(2)30(40)36-16-24(14-26(36)32(43)44)34-28(38)22-11-7-4-8-12-22/h3-12,19-20,23-26H,13-18H2,1-2H3,(H,33,37)(H,34,38)(H,41,42)(H,43,44)/t19?,20?,23-,24-,25+,26+/m1/s1
InChIKeySZNVCBZCHADNFO-ADAPKWEVSA-N
XLogP2.61
TPSA173.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.81
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-benzamido-1-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 102449185
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CID 16737759
(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxamide
CID 16735101
4-benzamido-1-(2,6-diaminohexanoyl)piperidine-2-carboxylic acid
CID 67393156
4-benzamido-1-[2-(1H-imidazol-2-ylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 69262252
4-benzamido-1-[2-(4,5-dihydro-1H-imidazol-2-ylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 69260699
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid
CID 146676243
(2S,4R)-4-hydroxy-1-[2-methyl-3-[(4-methylphenyl)disulfanyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 88796179
1-(3-benzoylsulfinyl-2-methylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 85047939
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
(2R,4S)-1-[(2S)-3-benzoylsulfanyl-2-methylpropanoyl]-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 71753027
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylpyrrolidine-2-carboxylic acid
CID 88746785

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 18596069) is (2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is CC(CSSCC(C)C(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O)C(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SZNVCBZCHADNFO-ADAPKWEVSA-N. The full InChI is InChI=1S/C32H38N4O8S2/c1-19(29(39)35-15-23(13-25(35)31(41)42)33-27(37)21-9-5-3-6-10-21)17-45-46-18-20(2)30(40)36-16-24(14-26(36)32(43)44)34-28(38)22-11-7-4-8-12-22/h3-12,19-20,23-26H,13-18H2,1-2H3,(H,33,37)(H,34,38)(H,41,42)(H,43,44)/t19?,20?,23-,24-,25+,26+/m1/s1.
What are the key properties of (2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 670.81 g/mol, XLogP of 2.61, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18596069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).