N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide

C27H39N5O5 — CID 46915156

About N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide

N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide (PubChem CID 46915156) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide
• PubChem CID: 46915156
• Molecular Formula: C27H39N5O5
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.30
• IUPAC Name: N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide
• SMILES: CC[C@@H]1NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C27H39N5O5/c1-3-20-24(34)31-22(17-19-11-5-4-6-12-19)27(37)32-16-10-8-14-23(32)26(36)30-21(25(35)29-20)13-7-9-15-28-18(2)33/h4-6,11-12,20-23H,3,7-10,13-17H2,1-2H3,(H,28,33)(H,29,35)(H,30,36)(H,31,34)/t20-,21-,22-,23+/m0/s1
• InChIKey: WRQDYBLGISGEHQ-CWBXHPNXSA-N
• XLogP: 0.79
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide?

The IUPAC name of N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide (CID 46915156) is N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide.

What is the SMILES notation for N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide?

The canonical SMILES for N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide is CC[C@@H]1NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide?

The InChIKey is WRQDYBLGISGEHQ-CWBXHPNXSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-3-20-24(34)31-22(17-19-11-5-4-6-12-19)27(37)32-16-10-8-14-23(32)26(36)30-21(25(35)29-20)13-7-9-15-28-18(2)33/h4-6,11-12,20-23H,3,7-10,13-17H2,1-2H3,(H,28,33)(H,29,35)(H,30,36)(H,31,34)/t20-,21-,22-,23+/m0/s1.

What are the key properties of N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide?

N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide has a molecular weight of 513.64 g/mol, XLogP of 0.79, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide is sourced from PubChem (CID 46915156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).