(2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide

C36H40N6O5 — CID 11028620

About (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide (PubChem CID 11028620) has the molecular formula C36H40N6O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 11028620
• Molecular Formula: C36H40N6O5
• Molecular Weight: 636.75 g/mol
• Exact Mass: 636.31
• IUPAC Name: (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide
• SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CN(Cc2cccc3ccccc23)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
• InChI: InChI=1S/C36H40N6O5/c37-30(19-25-13-15-28(43)16-14-25)34(45)41-32-23-42(22-27-11-6-10-26-9-4-5-12-29(26)27)18-17-38-35(46)31(20-24-7-2-1-3-8-24)40-33(44)21-39-36(32)47/h1-16,30-32,43H,17-23,37H2,(H,38,46)(H,39,47)(H,40,44)(H,41,45)/t30-,31-,32+/m0/s1
• InChIKey: FUZABIWCRJOERP-OWHBQTKESA-N
• XLogP: 1.38
• TPSA: 165.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.75
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide (CID 11028620) is (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide is N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CN(Cc2cccc3ccccc23)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.

What is the InChIKey of (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide?

The InChIKey is FUZABIWCRJOERP-OWHBQTKESA-N. The full InChI is InChI=1S/C36H40N6O5/c37-30(19-25-13-15-28(43)16-14-25)34(45)41-32-23-42(22-27-11-6-10-26-9-4-5-12-29(26)27)18-17-38-35(46)31(20-24-7-2-1-3-8-24)40-33(44)21-39-36(32)47/h1-16,30-32,43H,17-23,37H2,(H,38,46)(H,39,47)(H,40,44)(H,41,45)/t30-,31-,32+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide?

(2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide has a molecular weight of 636.75 g/mol, XLogP of 1.38, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(6S,12R)-6-benzyl-1-(naphthalen-1-ylmethyl)-5,8,11-trioxo-1,4,7,10-tetrazacyclotridec-12-yl]-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 11028620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).