(2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide

C24H28N6O6 — CID 102461735

About (2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide

(2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide (PubChem CID 102461735) has the molecular formula C24H28N6O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide
• PubChem CID: 102461735
• Molecular Formula: C24H28N6O6
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.21
• IUPAC Name: (2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO
• InChI: InChI=1S/C24H28N6O6/c1-3-14(2)21(28-24(33)27-18-10-6-7-11-20(18)30(35)36)23(32)26-19(22(31)29-34)12-15-13-25-17-9-5-4-8-16(15)17/h4-11,13-14,19,21,25,34H,3,12H2,1-2H3,(H,26,32)(H,29,31)(H2,27,28,33)/t14-,19-,21-/m0/s1
• InChIKey: YWTQNEZRHNJWCI-JBYOLUDKSA-N
• XLogP: 2.85
• TPSA: 178.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide?

The IUPAC name of (2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide (CID 102461735) is (2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide?

The canonical SMILES for (2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide is CC[C@H](C)[C@H](NC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO.

What is the InChIKey of (2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide?

The InChIKey is YWTQNEZRHNJWCI-JBYOLUDKSA-N. The full InChI is InChI=1S/C24H28N6O6/c1-3-14(2)21(28-24(33)27-18-10-6-7-11-20(18)30(35)36)23(32)26-19(22(31)29-34)12-15-13-25-17-9-5-4-8-16(15)17/h4-11,13-14,19,21,25,34H,3,12H2,1-2H3,(H,26,32)(H,29,31)(H2,27,28,33)/t14-,19-,21-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide?

(2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide has a molecular weight of 496.52 g/mol, XLogP of 2.85, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S)-1-(hydroxyamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-3-methyl-2-[(2-nitrophenyl)carbamoylamino]pentanamide is sourced from PubChem (CID 102461735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).