(2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

C54H70N8O8S3 — CID 122192557

IUPAC(2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CSCCS(=O)(=O)CCSC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H70N8O8S3/c1-37(55-3)49(63)57-43(53(67)61-29-17-27-45(61)51(65)59-47(39-19-9-5-10-20-39)40-21-11-6-12-22-40)35-71-31-33-73(69,70)34-32-72-36-44(58-50(64)38(2)56-4)54(68)62-30-18-28-46(62)52(66)60-48(41-23-13-7-14-24-41)42-25-15-8-16-26-42/h5-16,19-26,37-38,43-48,55-56H,17-18,27-36H2,1-4H3,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t37-,38-,43-,44-,45-,46-/m0/s1
InChIKeyRIBYWRQDCUHTDG-QCPQNYSPSA-N
MW1055.40 g/mol
LogP3.85
Rot. Bonds26

About (2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide

(2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (PubChem CID 122192557) has the molecular formula C54H70N8O8S3 and a molecular weight of 1055.40 g/mol. Its IUPAC name is (2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
PubChem CID122192557
Molecular FormulaC54H70N8O8S3
Molecular Weight1055.40 g/mol
Exact Mass1054.45
IUPAC Name(2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CSCCS(=O)(=O)CCSC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C54H70N8O8S3/c1-37(55-3)49(63)57-43(53(67)61-29-17-27-45(61)51(65)59-47(39-19-9-5-10-20-39)40-21-11-6-12-22-40)35-71-31-33-73(69,70)34-32-72-36-44(58-50(64)38(2)56-4)54(68)62-30-18-28-46(62)52(66)60-48(41-23-13-7-14-24-41)42-25-15-8-16-26-42/h5-16,19-26,37-38,43-48,55-56H,17-18,27-36H2,1-4H3,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t37-,38-,43-,44-,45-,46-/m0/s1
InChIKeyRIBYWRQDCUHTDG-QCPQNYSPSA-N
XLogP3.85
TPSA215.22 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.40
LogP ≤ 53.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-benzhydryl-1-[(2S)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide
CID 122192538
(2S)-N-benzhydryl-1-[(2S,10S)-11-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2,10-bis[[(2S)-2-(methylamino)propanoyl]amino]-11-oxoundeca-5,7-diynoyl]pyrrolidine-2-carboxamide
CID 59512027
(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 71058269
(2S)-N-benzhydryl-1-[(2S)-6-[[4-[[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamoylamino]phenyl]carbamoylamino]-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxamide
CID 122192552
(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide
CID 122192546
(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-(1-phenylethylcarbamoyl)pyrrolidin-1-yl]deca-4,6-diynoyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 24882954
(2S)-N-benzhydryl-1-[(2S)-8-[3-[(7S)-8-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-7-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]-1H-pyrazol-5-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-8-oxooctanoyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 157165114
N-benzhydryl-1-[2-[2-(chloroamino)propanoylamino]-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 89078519
9H-fluoren-9-ylmethyl N-[(5S)-6-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxohexyl]carbamate
CID 122192544
1-(2-aminopropanoyl)-N-benzhydrylpyrrolidine-2-carboxamide
CID 166861237
(2S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfanylpropanoyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 46940837
(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
CID 70839024

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide (CID 122192557) is (2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](CSCCS(=O)(=O)CCSC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
The InChIKey is RIBYWRQDCUHTDG-QCPQNYSPSA-N. The full InChI is InChI=1S/C54H70N8O8S3/c1-37(55-3)49(63)57-43(53(67)61-29-17-27-45(61)51(65)59-47(39-19-9-5-10-20-39)40-21-11-6-12-22-40)35-71-31-33-73(69,70)34-32-72-36-44(58-50(64)38(2)56-4)54(68)62-30-18-28-46(62)52(66)60-48(41-23-13-7-14-24-41)42-25-15-8-16-26-42/h5-16,19-26,37-38,43-48,55-56H,17-18,27-36H2,1-4H3,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t37-,38-,43-,44-,45-,46-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide?
(2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1055.40 g/mol, XLogP of 3.85, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-1-[(2R)-3-[2-[2-[(2R)-3-[(2S)-2-(benzhydrylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxopropyl]sulfanylethylsulfonyl]ethylsulfanyl]-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122192557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).