(2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C19H34N4O3 — CID 70943022

IUPAC(2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(C)=O)C[C@H]1C)C1CCCCC1
InChIInChI=1S/C19H34N4O3/c1-12-10-16(21-14(3)24)11-23(12)19(26)17(15-8-6-5-7-9-15)22-18(25)13(2)20-4/h12-13,15-17,20H,5-11H2,1-4H3,(H,21,24)(H,22,25)/t12-,13+,16+,17+/m1/s1
InChIKeyRZFVPYVFGMYQOF-OQUILHJVSA-N
MW366.51 g/mol
LogP0.78
Rot. Bonds6

About (2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 70943022) has the molecular formula C19H34N4O3 and a molecular weight of 366.51 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID70943022
Molecular FormulaC19H34N4O3
Molecular Weight366.51 g/mol
Exact Mass366.26
IUPAC Name(2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(C)=O)C[C@H]1C)C1CCCCC1
InChIInChI=1S/C19H34N4O3/c1-12-10-16(21-14(3)24)11-23(12)19(26)17(15-8-6-5-7-9-15)22-18(25)13(2)20-4/h12-13,15-17,20H,5-11H2,1-4H3,(H,21,24)(H,22,25)/t12-,13+,16+,17+/m1/s1
InChIKeyRZFVPYVFGMYQOF-OQUILHJVSA-N
XLogP0.78
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 70943022) is (2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(C)=O)C[C@H]1C)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is RZFVPYVFGMYQOF-OQUILHJVSA-N. The full InChI is InChI=1S/C19H34N4O3/c1-12-10-16(21-14(3)24)11-23(12)19(26)17(15-8-6-5-7-9-15)22-18(25)13(2)20-4/h12-13,15-17,20H,5-11H2,1-4H3,(H,21,24)(H,22,25)/t12-,13+,16+,17+/m1/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 366.51 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2R,4S)-4-acetamido-2-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 70943022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).