(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide

C25H39N5O4 — CID 91225497

IUPAC(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccccc1N1CCCC1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C25H39N5O4/c1-25(2,3)22(23(32)30(17-21(31)28-34)16-18-10-4-5-11-18)27-24(33)26-19-12-6-7-13-20(19)29-14-8-9-15-29/h6-7,12-13,18,22,34H,4-5,8-11,14-17H2,1-3H3,(H,28,31)(H2,26,27,33)/t22-/m1/s1
InChIKeyIKAKOBUCSKHGOQ-JOCHJYFZSA-N
MW473.62 g/mol
LogP3.35
Rot. Bonds8

About (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide

(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide (PubChem CID 91225497) has the molecular formula C25H39N5O4 and a molecular weight of 473.62 g/mol. Its IUPAC name is (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide
PubChem CID91225497
Molecular FormulaC25H39N5O4
Molecular Weight473.62 g/mol
Exact Mass473.30
IUPAC Name(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccccc1N1CCCC1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C25H39N5O4/c1-25(2,3)22(23(32)30(17-21(31)28-34)16-18-10-4-5-11-18)27-24(33)26-19-12-6-7-13-20(19)29-14-8-9-15-29/h6-7,12-13,18,22,34H,4-5,8-11,14-17H2,1-3H3,(H,28,31)(H2,26,27,33)/t22-/m1/s1
InChIKeyIKAKOBUCSKHGOQ-JOCHJYFZSA-N
XLogP3.35
TPSA114.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-piperidin-1-ylphenyl)carbamoylamino]butanamide
CID 91054696
N-(cyclopentylmethyl)-2-[(2-fluorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 85421775
N-(cyclopentylmethyl)-2-[(5-fluoro-2-morpholin-4-ylphenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 91486192
N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 91270130
(2S)-N-(2-cyclopentylethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-2-[(2-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanamide
CID 11476419
2-[(5-chloro-2-methoxyphenyl)carbamoylamino]-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 72782718
(2S)-N-(2-cyclopentylethyl)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 11420377
1-[2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-3-propan-2-ylurea
CID 100665127
2-[cyclohexylmethyl(methyl)amino]-N-(2-morpholin-4-ylphenyl)acetamide
CID 46570974
3-methyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide
CID 75401430
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826
1-(2-methylphenyl)-3-(2-piperidin-1-ylphenyl)urea
CID 2814230

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide?
The IUPAC name of (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide (CID 91225497) is (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide.
What is the SMILES notation for (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide?
The canonical SMILES for (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide is CC(C)(C)[C@H](NC(=O)Nc1ccccc1N1CCCC1)C(=O)N(CC(=O)NO)CC1CCCC1.
What is the InChIKey of (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide?
The InChIKey is IKAKOBUCSKHGOQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H39N5O4/c1-25(2,3)22(23(32)30(17-21(31)28-34)16-18-10-4-5-11-18)27-24(33)26-19-12-6-7-13-20(19)29-14-8-9-15-29/h6-7,12-13,18,22,34H,4-5,8-11,14-17H2,1-3H3,(H,28,31)(H2,26,27,33)/t22-/m1/s1.
What are the key properties of (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide?
(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide has a molecular weight of 473.62 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(2-pyrrolidin-1-ylphenyl)carbamoylamino]butanamide is sourced from PubChem (CID 91225497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).