(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C27H36N4O4S — CID 138377561

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OC)c2)cs1)C1CCCCC1
InChIInChI=1S/C27H36N4O4S/c1-17(28-2)25(33)30-23(18-9-5-4-6-10-18)27(34)31-14-8-13-22(31)26-29-21(16-36-26)24(32)19-11-7-12-20(15-19)35-3/h7,11-12,15-18,22-23,28H,4-6,8-10,13-14H2,1-3H3,(H,30,33)/t17-,22-,23-/m0/s1
InChIKeyLCQFGFLQFLFDST-RTFZILSDSA-N
MW512.68 g/mol
LogP3.72
Rot. Bonds9

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 138377561) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID138377561
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OC)c2)cs1)C1CCCCC1
InChIInChI=1S/C27H36N4O4S/c1-17(28-2)25(33)30-23(18-9-5-4-6-10-18)27(34)31-14-8-13-22(31)26-29-21(16-36-26)24(32)19-11-7-12-20(15-19)35-3/h7,11-12,15-18,22-23,28H,4-6,8-10,13-14H2,1-3H3,(H,30,33)/t17-,22-,23-/m0/s1
InChIKeyLCQFGFLQFLFDST-RTFZILSDSA-N
XLogP3.72
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 138377561) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OC)c2)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is LCQFGFLQFLFDST-RTFZILSDSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-17(28-2)25(33)30-23(18-9-5-4-6-10-18)27(34)31-14-8-13-22(31)26-29-21(16-36-26)24(32)19-11-7-12-20(15-19)35-3/h7,11-12,15-18,22-23,28H,4-6,8-10,13-14H2,1-3H3,(H,30,33)/t17-,22-,23-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 512.68 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(3-methoxybenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 138377561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).