(2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide

C30H40N4O2 — CID 89100788

IUPAC(2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
SMILESC=C([C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C30H40N4O2/c1-21(31-3)29(35)33-28(24-15-8-5-9-16-24)22(2)34-20-12-19-27(34)30(36)32-26-18-11-10-17-25(26)23-13-6-4-7-14-23/h4,6-7,10-11,13-14,17-18,21,24,27-28,31H,2,5,8-9,12,15-16,19-20H2,1,3H3,(H,32,36)(H,33,35)/t21-,27-,28+/m0/s1
InChIKeyTWIGQOPJLILQRX-YNOBPPCASA-N
MW488.68 g/mol
LogP4.94
Rot. Bonds9

About (2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide

(2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide (PubChem CID 89100788) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
PubChem CID89100788
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name(2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
SMILESC=C([C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C30H40N4O2/c1-21(31-3)29(35)33-28(24-15-8-5-9-16-24)22(2)34-20-12-19-27(34)30(36)32-26-18-11-10-17-25(26)23-13-6-4-7-14-23/h4,6-7,10-11,13-14,17-18,21,24,27-28,31H,2,5,8-9,12,15-16,19-20H2,1,3H3,(H,32,36)(H,33,35)/t21-,27-,28+/m0/s1
InChIKeyTWIGQOPJLILQRX-YNOBPPCASA-N
XLogP4.94
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide (CID 89100788) is (2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide is C=C([C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of (2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is TWIGQOPJLILQRX-YNOBPPCASA-N. The full InChI is InChI=1S/C30H40N4O2/c1-21(31-3)29(35)33-28(24-15-8-5-9-16-24)22(2)34-20-12-19-27(34)30(36)32-26-18-11-10-17-25(26)23-13-6-4-7-14-23/h4,6-7,10-11,13-14,17-18,21,24,27-28,31H,2,5,8-9,12,15-16,19-20H2,1,3H3,(H,32,36)(H,33,35)/t21-,27-,28+/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 488.68 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 89100788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).