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

C17H25N7O2 — CID 7408529

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

(2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 7408529) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 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.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 7408529
• Molecular Formula: C17H25N7O2
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.21
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCN=C(N)N
• InChI: InChI=1S/C17H25N7O2/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)/t12-,14-/m0/s1
• InChIKey: NBUWIRBNURYQKZ-JSGCOSHPSA-N
• XLogP: -0.94
• TPSA: 178.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	-0.94
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?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 7408529) is (2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

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?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is 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?

The InChIKey is NBUWIRBNURYQKZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H25N7O2/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)/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?

(2S)-2-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 359.43 g/mol, XLogP of -0.94, 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 is sourced from PubChem (CID 7408529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).