(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide

C27H31N7O2 — CID 58887379

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide (PubChem CID 58887379) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide
• PubChem CID: 58887379
• Molecular Formula: C27H31N7O2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.25
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide
• SMILES: NC(N)=NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C27H31N7O2/c28-22(9-5-13-31-27(29)30)25(35)34-24(15-19-16-32-23-10-4-3-8-21(19)23)26(36)33-20-12-11-17-6-1-2-7-18(17)14-20/h1-4,6-8,10-12,14,16,22,24,32H,5,9,13,15,28H2,(H,33,36)(H,34,35)(H4,29,30,31)/t22-,24-/m0/s1
• InChIKey: RTMRBNYZARYTGR-UPVQGACJSA-N
• XLogP: 2.37
• TPSA: 164.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide (CID 58887379) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide is NC(N)=NCCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2ccccc2c1.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide?

The InChIKey is RTMRBNYZARYTGR-UPVQGACJSA-N. The full InChI is InChI=1S/C27H31N7O2/c28-22(9-5-13-31-27(29)30)25(35)34-24(15-19-16-32-23-10-4-3-8-21(19)23)26(36)33-20-12-11-17-6-1-2-7-18(17)14-20/h1-4,6-8,10-12,14,16,22,24,32H,5,9,13,15,28H2,(H,33,36)(H,34,35)(H4,29,30,31)/t22-,24-/m0/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide?

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide has a molecular weight of 485.59 g/mol, XLogP of 2.37, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 58887379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).