N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide

C38H48N6O7 — CID 135101443

About N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide

N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide (PubChem CID 135101443) has the molecular formula C38H48N6O7 and a molecular weight of 700.84 g/mol. Its IUPAC name is N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide.

Molecular Properties

• Compound Name: N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide
• PubChem CID: 135101443
• Molecular Formula: C38H48N6O7
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.36
• IUPAC Name: N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide
• SMILES: CC(C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)CCc2cccnc2)Cc2ccc(cc2)OC[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C38H48N6O7/c1-23(2)33-37(49)41-29(19-26-9-6-5-7-10-26)22-51-30-15-12-27(13-16-30)20-31(42-32(46)17-14-28-11-8-18-39-21-28)36(48)40-24(3)35(47)44-34(25(4)45)38(50)43-33/h5-13,15-16,18,21,23-25,29,31,33-34,45H,14,17,19-20,22H2,1-4H3,(H,40,48)(H,41,49)(H,42,46)(H,43,50)(H,44,47)/t24-,25-,29+,31+,33-,34+/m1/s1
• InChIKey: LFBPJUDTGXSWSU-IIDRLKRKSA-N
• XLogP: 1.37
• TPSA: 187.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide?

The IUPAC name of N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide (CID 135101443) is N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide.

What is the SMILES notation for N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide?

The canonical SMILES for N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide is CC(C)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)CCc2cccnc2)Cc2ccc(cc2)OC[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide?

The InChIKey is LFBPJUDTGXSWSU-IIDRLKRKSA-N. The full InChI is InChI=1S/C38H48N6O7/c1-23(2)33-37(49)41-29(19-26-9-6-5-7-10-26)22-51-30-15-12-27(13-16-30)20-31(42-32(46)17-14-28-11-8-18-39-21-28)36(48)40-24(3)35(47)44-34(25(4)45)38(50)43-33/h5-13,15-16,18,21,23-25,29,31,33-34,45H,14,17,19-20,22H2,1-4H3,(H,40,48)(H,41,49)(H,42,46)(H,43,50)(H,44,47)/t24-,25-,29+,31+,33-,34+/m1/s1.

What are the key properties of N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide?

N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide has a molecular weight of 700.84 g/mol, XLogP of 1.37, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R,10S,13R,16S)-4-benzyl-10-[(1R)-1-hydroxyethyl]-13-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-trien-16-yl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 135101443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).