(2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide

C30H38N6O6 — CID 102161040

About (2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide (PubChem CID 102161040) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide
• PubChem CID: 102161040
• Molecular Formula: C30H38N6O6
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.29
• IUPAC Name: (2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide
• SMILES: CCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(N)=O)C3=O
• InChI: InChI=1S/C30H38N6O6/c1-2-3-15-35-27(39)17-10-12-19-24-20(13-11-18(23(17)24)28(35)40)30(42)36(29(19)41)16-7-5-9-22(25(33)37)34-26(38)21(32)8-4-6-14-31/h10-13,21-22H,2-9,14-16,31-32H2,1H3,(H2,33,37)(H,34,38)/t21-,22-/m0/s1
• InChIKey: FFHJGSFPHCVQOO-VXKWHMMOSA-N
• XLogP: 1.43
• TPSA: 198.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide (CID 102161040) is (2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide is CCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(N)=O)C3=O.

What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide?

The InChIKey is FFHJGSFPHCVQOO-VXKWHMMOSA-N. The full InChI is InChI=1S/C30H38N6O6/c1-2-3-15-35-27(39)17-10-12-19-24-20(13-11-18(23(17)24)28(35)40)30(42)36(29(19)41)16-7-5-9-22(25(33)37)34-26(38)21(32)8-4-6-14-31/h10-13,21-22H,2-9,14-16,31-32H2,1H3,(H2,33,37)(H,34,38)/t21-,22-/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide?

(2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide has a molecular weight of 578.67 g/mol, XLogP of 1.43, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[(2S)-1-amino-6-(13-butyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 102161040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).