1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C34H45N5O8 — CID 10394501

IUPAC1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3CC(C(=O)NC4(C(=O)O)CC4)N(C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C4CCCCC4)C(C)C)C3)ccnc2c1
InChIInChI=1S/C34H45N5O8/c1-19(2)28(37-31(42)29(36-20(3)40)21-8-6-5-7-9-21)32(43)39-18-23(17-26(39)30(41)38-34(13-14-34)33(44)45)47-27-12-15-35-25-16-22(46-4)10-11-24(25)27/h10-12,15-16,19,21,23,26,28-29H,5-9,13-14,17-18H2,1-4H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t23-,26?,28+,29+/m1/s1
InChIKeyQEBHXUITTNWIPD-MOXOCJSWSA-N
MW651.76 g/mol
LogP2.55
Rot. Bonds12

About 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 10394501) has the molecular formula C34H45N5O8 and a molecular weight of 651.76 g/mol. Its IUPAC name is 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID10394501
Molecular FormulaC34H45N5O8
Molecular Weight651.76 g/mol
Exact Mass651.33
IUPAC Name1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3CC(C(=O)NC4(C(=O)O)CC4)N(C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C4CCCCC4)C(C)C)C3)ccnc2c1
InChIInChI=1S/C34H45N5O8/c1-19(2)28(37-31(42)29(36-20(3)40)21-8-6-5-7-9-21)32(43)39-18-23(17-26(39)30(41)38-34(13-14-34)33(44)45)47-27-12-15-35-25-16-22(46-4)10-11-24(25)27/h10-12,15-16,19,21,23,26,28-29H,5-9,13-14,17-18H2,1-4H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t23-,26?,28+,29+/m1/s1
InChIKeyQEBHXUITTNWIPD-MOXOCJSWSA-N
XLogP2.55
TPSA176.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.76
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[3-(3-acetamidophenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 10974533
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 11113769
trans-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(3-phenylphenoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
CID 44591274
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(1,3-benzothiazol-2-ylsulfanyl)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 11104206
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
1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 143275963
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 89229092
cyclopentyl N-[(2S)-1-[(4R)-2-[[(1R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25216408
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxyquinolin-4-yl)oxy-1-prop-1-en-2-yloxycarbonylpyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 89229118
cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 3008398
CID 59907515
CID 59907515
cis-(1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 11262000

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 10394501) is 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is COc1ccc2c(O[C@@H]3CC(C(=O)NC4(C(=O)O)CC4)N(C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C4CCCCC4)C(C)C)C3)ccnc2c1.
What is the InChIKey of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is QEBHXUITTNWIPD-MOXOCJSWSA-N. The full InChI is InChI=1S/C34H45N5O8/c1-19(2)28(37-31(42)29(36-20(3)40)21-8-6-5-7-9-21)32(43)39-18-23(17-26(39)30(41)38-34(13-14-34)33(44)45)47-27-12-15-35-25-16-22(46-4)10-11-24(25)27/h10-12,15-16,19,21,23,26,28-29H,5-9,13-14,17-18H2,1-4H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t23-,26?,28+,29+/m1/s1.
What are the key properties of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 651.76 g/mol, XLogP of 2.55, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10394501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).