1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C33H42ClN5O7 — CID 5278207

IUPAC1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccc(Cl)c3cccnc23)CC1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIInChI=1S/C33H42ClN5O7/c1-18(2)26(37-30(42)27(36-19(3)40)20-8-5-4-6-9-20)31(43)39-17-21(16-24(39)29(41)38-33(13-14-33)32(44)45)46-25-12-11-23(34)22-10-7-15-35-28(22)25/h7,10-12,15,18,20-21,24,26-27H,4-6,8-9,13-14,16-17H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t21-,24?,26+,27+/m1/s1
InChIKeyVDVDDGWHEKAEEX-NQWCGZPKSA-N
MW656.18 g/mol
LogP3.20
Rot. Bonds11

About 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 5278207) has the molecular formula C33H42ClN5O7 and a molecular weight of 656.18 g/mol. Its IUPAC name is 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(5-chloroquinolin-8-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-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID5278207
Molecular FormulaC33H42ClN5O7
Molecular Weight656.18 g/mol
Exact Mass655.28
IUPAC Name1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccc(Cl)c3cccnc23)CC1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIInChI=1S/C33H42ClN5O7/c1-18(2)26(37-30(42)27(36-19(3)40)20-8-5-4-6-9-20)31(43)39-17-21(16-24(39)29(41)38-33(13-14-33)32(44)45)46-25-12-11-23(34)22-10-7-15-35-28(22)25/h7,10-12,15,18,20-21,24,26-27H,4-6,8-9,13-14,16-17H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t21-,24?,26+,27+/m1/s1
InChIKeyVDVDDGWHEKAEEX-NQWCGZPKSA-N
XLogP3.20
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.18
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(5-chloroquinolin-8-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-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 5278207) is 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(5-chloroquinolin-8-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-(5-chloroquinolin-8-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-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2ccc(Cl)c3cccnc23)CC1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1.
What is the InChIKey of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is VDVDDGWHEKAEEX-NQWCGZPKSA-N. The full InChI is InChI=1S/C33H42ClN5O7/c1-18(2)26(37-30(42)27(36-19(3)40)20-8-5-4-6-9-20)31(43)39-17-21(16-24(39)29(41)38-33(13-14-33)32(44)45)46-25-12-11-23(34)22-10-7-15-35-28(22)25/h7,10-12,15,18,20-21,24,26-27H,4-6,8-9,13-14,16-17H2,1-3H3,(H,36,40)(H,37,42)(H,38,41)(H,44,45)/t21-,24?,26+,27+/m1/s1.
What are the key properties of 1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 656.18 g/mol, XLogP of 3.20, 11 rotatable bonds, 4 hydrogen bond donors, and 7 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-(5-chloroquinolin-8-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 5278207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).