(2S)-2-acetamido-6-amino-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

C32H40N6O7 — CID 102161038

About (2S)-2-acetamido-6-amino-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-acetamido-6-amino-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 102161038) has the molecular formula C32H40N6O7 and a molecular weight of 620.71 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-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-acetamido-6-amino-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: 102161038
• Molecular Formula: C32H40N6O7
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.30
• IUPAC Name: (2S)-2-acetamido-6-amino-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](CCCCN)NC(C)=O)C(N)=O)C3=O
• InChI: InChI=1S/C32H40N6O7/c1-3-4-16-37-29(42)19-11-13-21-26-22(14-12-20(25(19)26)30(37)43)32(45)38(31(21)44)17-8-6-9-23(27(34)40)36-28(41)24(35-18(2)39)10-5-7-15-33/h11-14,23-24H,3-10,15-17,33H2,1-2H3,(H2,34,40)(H,35,39)(H,36,41)/t23-,24-/m0/s1
• InChIKey: PMNXELDNWGDHOX-ZEQRLZLVSA-N
• XLogP: 1.61
• TPSA: 202.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	1.61
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-acetamido-6-amino-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-acetamido-6-amino-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 102161038) is (2S)-2-acetamido-6-amino-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-acetamido-6-amino-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-acetamido-6-amino-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](CCCCN)NC(C)=O)C(N)=O)C3=O.

What is the InChIKey of (2S)-2-acetamido-6-amino-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 PMNXELDNWGDHOX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H40N6O7/c1-3-4-16-37-29(42)19-11-13-21-26-22(14-12-20(25(19)26)30(37)43)32(45)38(31(21)44)17-8-6-9-23(27(34)40)36-28(41)24(35-18(2)39)10-5-7-15-33/h11-14,23-24H,3-10,15-17,33H2,1-2H3,(H2,34,40)(H,35,39)(H,36,41)/t23-,24-/m0/s1.

What are the key properties of (2S)-2-acetamido-6-amino-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-acetamido-6-amino-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 620.71 g/mol, XLogP of 1.61, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-6-amino-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 102161038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).