(1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C51H63N7O13 — CID 11766465

IUPAC(1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C1CCCCC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C51H63N7O13/c1-6-31-26-51(31,49(69)70)57-46(66)38-23-32(71-39-24-36(29-15-9-7-10-16-29)53-34-20-14-13-19-33(34)39)27-58(38)48(68)43(50(3,4)5)56-47(67)42(30-17-11-8-12-18-30)55-44(64)35(21-22-40(60)61)54-45(65)37(25-41(62)63)52-28(2)59/h6-7,9-10,13-16,19-20,24,30-32,35,37-38,42-43H,1,8,11-12,17-18,21-23,25-27H2,2-5H3,(H,52,59)(H,54,65)(H,55,64)(H,56,67)(H,57,66)(H,60,61)(H,62,63)(H,69,70)/t31?,32-,35-,37+,38+,42+,43-,51+/m1/s1
InChIKeyWDEUAQIKTRWOOO-DJTXOLBPSA-N
MW982.10 g/mol
LogP3.32
Rot. Bonds21

About (1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 11766465) has the molecular formula C51H63N7O13 and a molecular weight of 982.10 g/mol. Its IUPAC name is (1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID11766465
Molecular FormulaC51H63N7O13
Molecular Weight982.10 g/mol
Exact Mass981.45
IUPAC Name(1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=CC1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C1CCCCC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C51H63N7O13/c1-6-31-26-51(31,49(69)70)57-46(66)38-23-32(71-39-24-36(29-15-9-7-10-16-29)53-34-20-14-13-19-33(34)39)27-58(38)48(68)43(50(3,4)5)56-47(67)42(30-17-11-8-12-18-30)55-44(64)35(21-22-40(60)61)54-45(65)37(25-41(62)63)52-28(2)59/h6-7,9-10,13-16,19-20,24,30-32,35,37-38,42-43H,1,8,11-12,17-18,21-23,25-27H2,2-5H3,(H,52,59)(H,54,65)(H,55,64)(H,56,67)(H,57,66)(H,60,61)(H,62,63)(H,69,70)/t31?,32-,35-,37+,38+,42+,43-,51+/m1/s1
InChIKeyWDEUAQIKTRWOOO-DJTXOLBPSA-N
XLogP3.32
TPSA299.83 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.10
LogP ≤ 53.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500652
trans-(1R,2S)-1-[[(2R,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(8-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 5273381
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-phenyl-7-propan-2-yloxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500692
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 5271294
CID 59550309
CID 59550309
(2R)-1-[[(2S,4R)-1-[(2S)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500763
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 86575746
prop-2-enyl N-[1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 142158379
[(2R)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68595690
1-[[(2S,4R)-1-(2-cyclohexyl-2-piperidin-1-ylacetyl)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 68771449
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 5277204
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500817

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 11766465) is (1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1C[C@@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C1CCCCC1)C(C)(C)C)C(=O)O.
What is the InChIKey of (1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is WDEUAQIKTRWOOO-DJTXOLBPSA-N. The full InChI is InChI=1S/C51H63N7O13/c1-6-31-26-51(31,49(69)70)57-46(66)38-23-32(71-39-24-36(29-15-9-7-10-16-29)53-34-20-14-13-19-33(34)39)27-58(38)48(68)43(50(3,4)5)56-47(67)42(30-17-11-8-12-18-30)55-44(64)35(21-22-40(60)61)54-45(65)37(25-41(62)63)52-28(2)59/h6-7,9-10,13-16,19-20,24,30-32,35,37-38,42-43H,1,8,11-12,17-18,21-23,25-27H2,2-5H3,(H,52,59)(H,54,65)(H,55,64)(H,56,67)(H,57,66)(H,60,61)(H,62,63)(H,69,70)/t31?,32-,35-,37+,38+,42+,43-,51+/m1/s1.
What are the key properties of (1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
(1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 982.10 g/mol, XLogP of 3.32, 21 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11766465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).