(2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide

C47H66N8O6 — CID 143938656

IUPAC(2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESC=C[C@H](NC)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C47H66N8O6/c1-5-35(49-4)43(57)53-41(32-20-10-7-11-21-32)47(61)55-29-17-27-39(55)45(59)51-37-25-15-13-23-34(37)33-22-12-14-24-36(33)50-44(58)38-26-16-28-54(38)46(60)40(31-18-8-6-9-19-31)52-42(56)30(2)48-3/h5,12-15,22-25,30-32,35,38-41,48-49H,1,6-11,16-21,26-29H2,2-4H3,(H,50,58)(H,51,59)(H,52,56)(H,53,57)/t30-,35-,38-,39-,40-,41-/m0/s1
InChIKeyCBOISZZFVOULKR-OCXVWNONSA-N
MW839.10 g/mol
LogP4.72
Rot. Bonds16

About (2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 143938656) has the molecular formula C47H66N8O6 and a molecular weight of 839.10 g/mol. Its IUPAC name is (2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID143938656
Molecular FormulaC47H66N8O6
Molecular Weight839.10 g/mol
Exact Mass838.51
IUPAC Name(2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESC=C[C@H](NC)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C47H66N8O6/c1-5-35(49-4)43(57)53-41(32-20-10-7-11-21-32)47(61)55-29-17-27-39(55)45(59)51-37-25-15-13-23-34(37)33-22-12-14-24-36(33)50-44(58)38-26-16-28-54(38)46(60)40(31-18-8-6-9-19-31)52-42(56)30(2)48-3/h5,12-15,22-25,30-32,35,38-41,48-49H,1,6-11,16-21,26-29H2,2-4H3,(H,50,58)(H,51,59)(H,52,56)(H,53,57)/t30-,35-,38-,39-,40-,41-/m0/s1
InChIKeyCBOISZZFVOULKR-OCXVWNONSA-N
XLogP4.72
TPSA181.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.10
LogP ≤ 54.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(3S)-3-cyclohexyl-3-[[(2S)-2-(methylamino)propanoyl]amino]prop-1-en-2-yl]-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 89100788
(2S)-N-[2-(2-chlorophenyl)phenyl]-1-[(2S)-2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 143938670
(2R)-1-[(2R)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenylthiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911845
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(4-phenyl-1,3-thiazol-5-yl)pyrrolidine-2-carboxamide
CID 58911772
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
CID 155215063
1-[2-cyclohexyl-2-(2-methylpropanoylamino)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 91170695
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134509592
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;hydrochloride
CID 131858992
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-(4-phenylthiophen-3-yl)pyrrolidine-2-carboxamide
CID 160781433
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-5-[4-[(5R)-5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 162373532
1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide;hydrobromide
CID 175808020
(2S)-1-[(3S)-3-cyclohexyl-3-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]prop-1-en-2-yl]-N-(2-pyrimidin-5-ylphenyl)pyrrolidine-2-carboxamide
CID 89100786

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 143938656) is (2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is C=C[C@H](NC)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1-c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1.
What is the InChIKey of (2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is CBOISZZFVOULKR-OCXVWNONSA-N. The full InChI is InChI=1S/C47H66N8O6/c1-5-35(49-4)43(57)53-41(32-20-10-7-11-21-32)47(61)55-29-17-27-39(55)45(59)51-37-25-15-13-23-34(37)33-22-12-14-24-36(33)50-44(58)38-26-16-28-54(38)46(60)40(31-18-8-6-9-19-31)52-42(56)30(2)48-3/h5,12-15,22-25,30-32,35,38-41,48-49H,1,6-11,16-21,26-29H2,2-4H3,(H,50,58)(H,51,59)(H,52,56)(H,53,57)/t30-,35-,38-,39-,40-,41-/m0/s1.
What are the key properties of (2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 839.10 g/mol, XLogP of 4.72, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[2-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)but-3-enoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143938656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).