N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide

C27H38ClN5O6 — CID 10257314

About N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide

N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide (PubChem CID 10257314) has the molecular formula C27H38ClN5O6 and a molecular weight of 564.08 g/mol. Its IUPAC name is N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide.

Molecular Properties

• Compound Name: N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide
• PubChem CID: 10257314
• Molecular Formula: C27H38ClN5O6
• Molecular Weight: 564.08 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide
• SMILES: CC1(C)NC(=O)[C@H](CCCCNC(=O)C(O)CCl)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C27H38ClN5O6/c1-27(2)26(39)31-19(15-17-9-4-3-5-10-17)25(38)33-14-8-12-20(33)23(36)30-18(22(35)32-27)11-6-7-13-29-24(37)21(34)16-28/h3-5,9-10,18-21,34H,6-8,11-16H2,1-2H3,(H,29,37)(H,30,36)(H,31,39)(H,32,35)/t18-,19-,20+,21?/m0/s1
• InChIKey: OSQLHZLMAAKPMU-CBQMWWCCSA-N
• XLogP: -0.02
• TPSA: 156.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.08
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide?

The IUPAC name of N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide (CID 10257314) is N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide.

What is the SMILES notation for N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide?

The canonical SMILES for N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide is CC1(C)NC(=O)[C@H](CCCCNC(=O)C(O)CCl)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide?

The InChIKey is OSQLHZLMAAKPMU-CBQMWWCCSA-N. The full InChI is InChI=1S/C27H38ClN5O6/c1-27(2)26(39)31-19(15-17-9-4-3-5-10-17)25(38)33-14-8-12-20(33)23(36)30-18(22(35)32-27)11-6-7-13-29-24(37)21(34)16-28/h3-5,9-10,18-21,34H,6-8,11-16H2,1-2H3,(H,29,37)(H,30,36)(H,31,39)(H,32,35)/t18-,19-,20+,21?/m0/s1.

What are the key properties of N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide?

N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide has a molecular weight of 564.08 g/mol, XLogP of -0.02, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S,9S,12R)-3-benzyl-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]butyl]-3-chloro-2-hydroxypropanamide is sourced from PubChem (CID 10257314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).