(2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide

C17H26N4O4S — CID 40880076

IUPAC(2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
SMILESCC(C)C[C@H](NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H26N4O4S/c1-12(2)10-15(20-17(18)23)16(22)19-13-6-5-7-14(11-13)26(24,25)21-8-3-4-9-21/h5-7,11-12,15H,3-4,8-10H2,1-2H3,(H,19,22)(H3,18,20,23)/t15-/m0/s1
InChIKeyFGSRULHGHXHXJS-HNNXBMFYSA-N
MW382.49 g/mol
LogP1.49
Rot. Bonds7

About (2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide

(2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide (PubChem CID 40880076) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
PubChem CID40880076
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name(2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
SMILESCC(C)C[C@H](NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H26N4O4S/c1-12(2)10-15(20-17(18)23)16(22)19-13-6-5-7-14(11-13)26(24,25)21-8-3-4-9-21/h5-7,11-12,15H,3-4,8-10H2,1-2H3,(H,19,22)(H3,18,20,23)/t15-/m0/s1
InChIKeyFGSRULHGHXHXJS-HNNXBMFYSA-N
XLogP1.49
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 26592832
2-bromo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 62855752
(3R)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 7926305
(2S)-2-amino-4-methylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262501
2-(carbamoylamino)-N-[3-(hydroxymethyl)phenyl]-4-methylpentanamide
CID 60629921
(2S)-2-(4-methylphenyl)sulfanyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9404178
4-amino-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262517
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide;dihydrochloride
CID 119864412
(2S)-2-(carbamoylamino)-4-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 9219440
2,6-difluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
CID 4963368
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide (CID 40880076) is (2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide is CC(C)C[C@H](NC(N)=O)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide?
The InChIKey is FGSRULHGHXHXJS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-12(2)10-15(20-17(18)23)16(22)19-13-6-5-7-14(11-13)26(24,25)21-8-3-4-9-21/h5-7,11-12,15H,3-4,8-10H2,1-2H3,(H,19,22)(H3,18,20,23)/t15-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide?
(2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide has a molecular weight of 382.49 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-4-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pentanamide is sourced from PubChem (CID 40880076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).