(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide

C23H37N9O3 — CID 175995773

About (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide (PubChem CID 175995773) has the molecular formula C23H37N9O3 and a molecular weight of 487.61 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
• PubChem CID: 175995773
• Molecular Formula: C23H37N9O3
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.30
• IUPAC Name: (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
• SMILES: NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C23H37N9O3/c24-10-4-3-7-16(25)21(34)31-18(9-5-11-29-23(27)28)22(35)32-19(20(26)33)12-14-13-30-17-8-2-1-6-15(14)17/h1-2,6,8,13,16,18-19,30H,3-5,7,9-12,24-25H2,(H2,26,33)(H,31,34)(H,32,35)(H4,27,28,29)/t16-,18-,19-/m0/s1
• InChIKey: VAKZPVSJWROHLY-WDSOQIARSA-N
• XLogP: -1.32
• TPSA: 233.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

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)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide (CID 175995773) is (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide is NCCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?

The InChIKey is VAKZPVSJWROHLY-WDSOQIARSA-N. The full InChI is InChI=1S/C23H37N9O3/c24-10-4-3-7-16(25)21(34)31-18(9-5-11-29-23(27)28)22(35)32-19(20(26)33)12-14-13-30-17-8-2-1-6-15(14)17/h1-2,6,8,13,16,18-19,30H,3-5,7,9-12,24-25H2,(H2,26,33)(H,31,34)(H,32,35)(H4,27,28,29)/t16-,18-,19-/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?

(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide has a molecular weight of 487.61 g/mol, XLogP of -1.32, 15 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 175995773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).