(2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide

C29H51N9O4 — CID 58560099

About (2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide

(2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide (PubChem CID 58560099) has the molecular formula C29H51N9O4 and a molecular weight of 589.79 g/mol. Its IUPAC name is (2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
• PubChem CID: 58560099
• Molecular Formula: C29H51N9O4
• Molecular Weight: 589.79 g/mol
• Exact Mass: 589.41
• IUPAC Name: (2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide
• SMILES: CC(C)C(NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN
• InChI: InChI=1S/C29H51N9O4/c1-20(2)25(28(42)37-22(13-6-7-15-30)26(40)34-17-9-8-16-31)38-27(41)23(14-10-18-35-29(32)33)36-24(39)19-21-11-4-3-5-12-21/h3-5,11-12,20,22-23,25H,6-10,13-19,30-31H2,1-2H3,(H,34,40)(H,36,39)(H,37,42)(H,38,41)(H4,32,33,35)/t22-,23-,25?/m0/s1
• InChIKey: KHLARDUSWLRWKL-REQUTJCGSA-N
• XLogP: -0.62
• TPSA: 232.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.79
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide (CID 58560099) is (2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide is CC(C)C(NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)NCCCCN.

What is the InChIKey of (2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide?

The InChIKey is KHLARDUSWLRWKL-REQUTJCGSA-N. The full InChI is InChI=1S/C29H51N9O4/c1-20(2)25(28(42)37-22(13-6-7-15-30)26(40)34-17-9-8-16-31)38-27(41)23(14-10-18-35-29(32)33)36-24(39)19-21-11-4-3-5-12-21/h3-5,11-12,20,22-23,25H,6-10,13-19,30-31H2,1-2H3,(H,34,40)(H,36,39)(H,37,42)(H,38,41)(H4,32,33,35)/t22-,23-,25?/m0/s1.

What are the key properties of (2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide?

(2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide has a molecular weight of 589.79 g/mol, XLogP of -0.62, 21 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-(4-aminobutyl)-2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoyl]amino]hexanamide is sourced from PubChem (CID 58560099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).