(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide

C24H29N9O4 — CID 118706270

About (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide

(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide (PubChem CID 118706270) has the molecular formula C24H29N9O4 and a molecular weight of 507.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
• PubChem CID: 118706270
• Molecular Formula: C24H29N9O4
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.23
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide
• SMILES: CONC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1
• InChI: InChI=1S/C24H29N9O4/c1-37-33-24(36)21(8-16-11-27-13-30-16)32-23(35)20(6-14-9-28-19-5-3-2-4-17(14)19)31-22(34)18(25)7-15-10-26-12-29-15/h2-5,9-13,18,20-21,28H,6-8,25H2,1H3,(H,26,29)(H,27,30)(H,31,34)(H,32,35)(H,33,36)/t18-,20-,21-/m0/s1
• InChIKey: HDPSAUADIDTKGP-JBACZVJFSA-N
• XLogP: -0.38
• TPSA: 195.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide (CID 118706270) is (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide is CONC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?

The InChIKey is HDPSAUADIDTKGP-JBACZVJFSA-N. The full InChI is InChI=1S/C24H29N9O4/c1-37-33-24(36)21(8-16-11-27-13-30-16)32-23(35)20(6-14-9-28-19-5-3-2-4-17(14)19)31-22(34)18(25)7-15-10-26-12-29-15/h2-5,9-13,18,20-21,28H,6-8,25H2,1H3,(H,26,29)(H,27,30)(H,31,34)(H,32,35)(H,33,36)/t18-,20-,21-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide?

(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 507.56 g/mol, XLogP of -0.38, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methoxyamino)-1-oxopropan-2-yl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 118706270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).