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-(2-methylimidazol-1-yl)propanamide

C37H49N7O7 — CID 135112155

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-(2-methylimidazol-1-yl)propanamide

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-(2-methylimidazol-1-yl)propanamide (PubChem CID 135112155) has the molecular formula C37H49N7O7 and a molecular weight of 703.84 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-(2-methylimidazol-1-yl)propanamide.

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-(2-methylimidazol-1-yl)propanamide
• PubChem CID: 135112155
• Molecular Formula: C37H49N7O7
• Molecular Weight: 703.84 g/mol
• Exact Mass: 703.37
• 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-(2-methylimidazol-1-yl)propanamide
• SMILES: Cc1nccn1CCC(=O)N[C@H]1Cc2ccc(cc2)OC[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C37H49N7O7/c1-22(2)32-36(49)40-28(19-26-9-7-6-8-10-26)21-51-29-13-11-27(12-14-29)20-30(41-31(46)15-17-44-18-16-38-25(44)5)35(48)39-23(3)34(47)43-33(24(4)45)37(50)42-32/h6-14,16,18,22-24,28,30,32-33,45H,15,17,19-21H2,1-5H3,(H,39,48)(H,40,49)(H,41,46)(H,42,50)(H,43,47)/t23-,24-,28+,30+,32-,33+/m1/s1
• InChIKey: LJWCXFYLTZCUMI-DGEXNQCFSA-N
• XLogP: 0.94
• TPSA: 192.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.84
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-(2-methylimidazol-1-yl)propanamide?

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-(2-methylimidazol-1-yl)propanamide (CID 135112155) 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-(2-methylimidazol-1-yl)propanamide.

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-(2-methylimidazol-1-yl)propanamide?

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-(2-methylimidazol-1-yl)propanamide is Cc1nccn1CCC(=O)N[C@H]1Cc2ccc(cc2)OC[C@H](Cc2ccccc2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)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-(2-methylimidazol-1-yl)propanamide?

The InChIKey is LJWCXFYLTZCUMI-DGEXNQCFSA-N. The full InChI is InChI=1S/C37H49N7O7/c1-22(2)32-36(49)40-28(19-26-9-7-6-8-10-26)21-51-29-13-11-27(12-14-29)20-30(41-31(46)15-17-44-18-16-38-25(44)5)35(48)39-23(3)34(47)43-33(24(4)45)37(50)42-32/h6-14,16,18,22-24,28,30,32-33,45H,15,17,19-21H2,1-5H3,(H,39,48)(H,40,49)(H,41,46)(H,42,50)(H,43,47)/t23-,24-,28+,30+,32-,33+/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-(2-methylimidazol-1-yl)propanamide?

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-(2-methylimidazol-1-yl)propanamide has a molecular weight of 703.84 g/mol, XLogP of 0.94, 8 rotatable bonds, 6 hydrogen bond donors, and 9 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-(2-methylimidazol-1-yl)propanamide is sourced from PubChem (CID 135112155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).