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

C28H36N8O3 — CID 71660941

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

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]pentanamide (PubChem CID 71660941) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]pentanamide
• PubChem CID: 71660941
• Molecular Formula: C28H36N8O3
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.29
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]pentanamide
• SMILES: COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](N)CCCN=C(N)N)c2c1
• InChI: InChI=1S/C28H36N8O3/c1-39-19-8-9-24-21(14-19)17(15-34-24)10-12-32-27(38)25(13-18-16-35-23-7-3-2-5-20(18)23)36-26(37)22(29)6-4-11-33-28(30)31/h2-3,5,7-9,14-16,22,25,34-35H,4,6,10-13,29H2,1H3,(H,32,38)(H,36,37)(H4,30,31,33)/t22-,25-/m0/s1
• InChIKey: XJHZHJSSCMQNHJ-DHLKQENFSA-N
• XLogP: 1.42
• TPSA: 189.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

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-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]pentanamide?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]pentanamide (CID 71660941) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]pentanamide.

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

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]pentanamide is COc1ccc2[nH]cc(CCNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H](N)CCCN=C(N)N)c2c1.

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

The InChIKey is XJHZHJSSCMQNHJ-DHLKQENFSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-39-19-8-9-24-21(14-19)17(15-34-24)10-12-32-27(38)25(13-18-16-35-23-7-3-2-5-20(18)23)36-26(37)22(29)6-4-11-33-28(30)31/h2-3,5,7-9,14-16,22,25,34-35H,4,6,10-13,29H2,1H3,(H,32,38)(H,36,37)(H4,30,31,33)/t22-,25-/m0/s1.

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

(2S)-2-amino-5-(diaminomethylideneamino)-N-[(2S)-3-(1H-indol-3-yl)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]pentanamide has a molecular weight of 532.65 g/mol, XLogP of 1.42, 13 rotatable bonds, 7 hydrogen bond donors, and 5 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-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 71660941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).