(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C27H33N5O4 — CID 10994592

IUPAC(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIInChI=1S/C27H33N5O4/c28-18-21-9-4-14-30(21)27(36)23-11-6-16-32(23)25(34)20-8-3-7-19(17-20)24(33)31-15-5-10-22(31)26(35)29-12-1-2-13-29/h3,7-8,17,21-23H,1-2,4-6,9-16H2/t21-,22-,23-/m0/s1
InChIKeyYBZDFWNYUGEHPT-VABKMULXSA-N
MW491.59 g/mol
LogP2.03
Rot. Bonds4

About (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 10994592) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID10994592
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIInChI=1S/C27H33N5O4/c28-18-21-9-4-14-30(21)27(36)23-11-6-16-32(23)25(34)20-8-3-7-19(17-20)24(33)31-15-5-10-22(31)26(35)29-12-1-2-13-29/h3,7-8,17,21-23H,1-2,4-6,9-16H2/t21-,22-,23-/m0/s1
InChIKeyYBZDFWNYUGEHPT-VABKMULXSA-N
XLogP2.03
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 10994592) is (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1.
What is the InChIKey of (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is YBZDFWNYUGEHPT-VABKMULXSA-N. The full InChI is InChI=1S/C27H33N5O4/c28-18-21-9-4-14-30(21)27(36)23-11-6-16-32(23)25(34)20-8-3-7-19(17-20)24(33)31-15-5-10-22(31)26(35)29-12-1-2-13-29/h3,7-8,17,21-23H,1-2,4-6,9-16H2/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 491.59 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[3-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10994592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).