(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide

C21H31N5O6 — CID 11408295

IUPAC(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C21H31N5O6/c1-21(2,3)18(23-20(29)22-15-8-10-16(11-9-15)26(31)32)19(28)25(13-17(27)24-30)12-14-6-4-5-7-14/h8-11,14,18,30H,4-7,12-13H2,1-3H3,(H,24,27)(H2,22,23,29)/t18-/m1/s1
InChIKeyKMQGYYMBFAVVDH-GOSISDBHSA-N
MW449.51 g/mol
LogP2.66
Rot. Bonds8

About (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide

(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide (PubChem CID 11408295) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide
PubChem CID11408295
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Name(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide
SMILESCC(C)(C)[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIInChI=1S/C21H31N5O6/c1-21(2,3)18(23-20(29)22-15-8-10-16(11-9-15)26(31)32)19(28)25(13-17(27)24-30)12-14-6-4-5-7-14/h8-11,14,18,30H,4-7,12-13H2,1-3H3,(H,24,27)(H2,22,23,29)/t18-/m1/s1
InChIKeyKMQGYYMBFAVVDH-GOSISDBHSA-N
XLogP2.66
TPSA153.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide?
The IUPAC name of (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide (CID 11408295) is (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide.
What is the SMILES notation for (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide?
The canonical SMILES for (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide is CC(C)(C)[C@H](NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)N(CC(=O)NO)CC1CCCC1.
What is the InChIKey of (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide?
The InChIKey is KMQGYYMBFAVVDH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-21(2,3)18(23-20(29)22-15-8-10-16(11-9-15)26(31)32)19(28)25(13-17(27)24-30)12-14-6-4-5-7-14/h8-11,14,18,30H,4-7,12-13H2,1-3H3,(H,24,27)(H2,22,23,29)/t18-/m1/s1.
What are the key properties of (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide?
(2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide has a molecular weight of 449.51 g/mol, XLogP of 2.66, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclopentylmethyl)-N-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-2-[(4-nitrophenyl)carbamoylamino]butanamide is sourced from PubChem (CID 11408295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).