2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide

C24H39N9O6 — CID 101012705

About 2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide

2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide (PubChem CID 101012705) has the molecular formula C24H39N9O6 and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide
• PubChem CID: 101012705
• Molecular Formula: C24H39N9O6
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.30
• IUPAC Name: 2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(=O)c1cc([N+](=O)[O-])ccc1N
• InChI: InChI=1S/C24H39N9O6/c1-12(2)10-18(31-23(37)19(26)13(3)4)22(36)30-17(6-5-9-29-24(27)28)21(35)32-20(34)15-11-14(33(38)39)7-8-16(15)25/h7-8,11-13,17-19H,5-6,9-10,25-26H2,1-4H3,(H,30,36)(H,31,37)(H4,27,28,29)(H,32,34,35)/t17-,18-,19+/m0/s1
• InChIKey: GFGCMUSRGKROQW-GBESFXJTSA-N
• XLogP: -0.51
• TPSA: 263.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide?

The IUPAC name of 2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide (CID 101012705) is 2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide.

What is the SMILES notation for 2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide?

The canonical SMILES for 2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide is CC(C)C[C@H](NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(=O)c1cc([N+](=O)[O-])ccc1N.

What is the InChIKey of 2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide?

The InChIKey is GFGCMUSRGKROQW-GBESFXJTSA-N. The full InChI is InChI=1S/C24H39N9O6/c1-12(2)10-18(31-23(37)19(26)13(3)4)22(36)30-17(6-5-9-29-24(27)28)21(35)32-20(34)15-11-14(33(38)39)7-8-16(15)25/h7-8,11-13,17-19H,5-6,9-10,25-26H2,1-4H3,(H,30,36)(H,31,37)(H4,27,28,29)(H,32,34,35)/t17-,18-,19+/m0/s1.

What are the key properties of 2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide?

2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide has a molecular weight of 549.63 g/mol, XLogP of -0.51, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-5-nitrobenzamide is sourced from PubChem (CID 101012705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).