(3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide

C22H28N4O2 — CID 35218612

IUPAC(3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
SMILESCc1cccc([C@H](CC(=O)NC[C@@H]2CCN(c3ccccc3)C2)NC(N)=O)c1
InChIInChI=1S/C22H28N4O2/c1-16-6-5-7-18(12-16)20(25-22(23)28)13-21(27)24-14-17-10-11-26(15-17)19-8-3-2-4-9-19/h2-9,12,17,20H,10-11,13-15H2,1H3,(H,24,27)(H3,23,25,28)/t17-,20-/m0/s1
InChIKeyCUYPCCHBQYPBPI-PXNSSMCTSA-N
MW380.49 g/mol
LogP2.74
Rot. Bonds7

About (3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide

(3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide (PubChem CID 35218612) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
PubChem CID35218612
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide
SMILESCc1cccc([C@H](CC(=O)NC[C@@H]2CCN(c3ccccc3)C2)NC(N)=O)c1
InChIInChI=1S/C22H28N4O2/c1-16-6-5-7-18(12-16)20(25-22(23)28)13-21(27)24-14-17-10-11-26(15-17)19-8-3-2-4-9-19/h2-9,12,17,20H,10-11,13-15H2,1H3,(H,24,27)(H3,23,25,28)/t17-,20-/m0/s1
InChIKeyCUYPCCHBQYPBPI-PXNSSMCTSA-N
XLogP2.74
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]propanamide
CID 110640432
ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]pentanamide
CID 110413858
3-(carbamoylamino)-N-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-(3-methylphenyl)propanamide
CID 47029153
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95638289
2-amino-2-(4-methylphenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide;dihydrochloride
CID 120669772
2-(2-hydroxyphenyl)sulfanyl-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 97220298
3-methyl-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110640446
2-methyl-N-[[1-(3-methylphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110640445
3-(carbamoylamino)-N-[2-(methylamino)propyl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 120832790
2-[(4-methylphenyl)methylsulfanyl]-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 55621850
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of (3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide (CID 35218612) is (3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for (3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for (3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide is Cc1cccc([C@H](CC(=O)NC[C@@H]2CCN(c3ccccc3)C2)NC(N)=O)c1.
What is the InChIKey of (3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
The InChIKey is CUYPCCHBQYPBPI-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16-6-5-7-18(12-16)20(25-22(23)28)13-21(27)24-14-17-10-11-26(15-17)19-8-3-2-4-9-19/h2-9,12,17,20H,10-11,13-15H2,1H3,(H,24,27)(H3,23,25,28)/t17-,20-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide?
(3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide has a molecular weight of 380.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-3-(3-methylphenyl)-N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 35218612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).