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

C17H27Cl2N7O2 — CID 90471253

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

(2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride (PubChem CID 90471253) has the molecular formula C17H27Cl2N7O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride
• PubChem CID: 90471253
• Molecular Formula: C17H27Cl2N7O2
• Molecular Weight: 432.36 g/mol
• Exact Mass: 431.16
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride
• SMILES: Cl.Cl.NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C17H25N7O2.2ClH/c18-12(5-3-7-22-17(20)21)16(26)24-14(15(19)25)8-10-9-23-13-6-2-1-4-11(10)13;;/h1-2,4,6,9,12,14,23H,3,5,7-8,18H2,(H2,19,25)(H,24,26)(H4,20,21,22);2*1H/t12-,14-;;/m0../s1
• InChIKey: KABYCKVXSLSGFI-FORAGAHYSA-N
• XLogP: -0.09
• TPSA: 178.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.36
LogP ≤ 5	-0.09
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-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride (CID 90471253) is (2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride.

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

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

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

The InChIKey is KABYCKVXSLSGFI-FORAGAHYSA-N. The full InChI is InChI=1S/C17H25N7O2.2ClH/c18-12(5-3-7-22-17(20)21)16(26)24-14(15(19)25)8-10-9-23-13-6-2-1-4-11(10)13;;/h1-2,4,6,9,12,14,23H,3,5,7-8,18H2,(H2,19,25)(H,24,26)(H4,20,21,22);2*1H/t12-,14-;;/m0../s1.

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

(2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride has a molecular weight of 432.36 g/mol, XLogP of -0.09, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide;dihydrochloride is sourced from PubChem (CID 90471253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).