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]-2,6-dimethylpyrimidine-4-carboxamide

C37H47N7O7 — CID 135116991

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]-2,6-dimethylpyrimidine-4-carboxamide

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]-2,6-dimethylpyrimidine-4-carboxamide (PubChem CID 135116991) has the molecular formula C37H47N7O7 and a molecular weight of 701.83 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]-2,6-dimethylpyrimidine-4-carboxamide.

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]-2,6-dimethylpyrimidine-4-carboxamide
• PubChem CID: 135116991
• Molecular Formula: C37H47N7O7
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.35
• 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]-2,6-dimethylpyrimidine-4-carboxamide
• SMILES: Cc1cc(C(=O)N[C@H]2Cc3ccc(cc3)OC[C@H](Cc3ccccc3)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC2=O)nc(C)n1
• InChI: InChI=1S/C37H47N7O7/c1-20(2)31-36(49)41-27(17-25-10-8-7-9-11-25)19-51-28-14-12-26(13-15-28)18-30(42-35(48)29-16-21(3)38-24(6)40-29)34(47)39-22(4)33(46)44-32(23(5)45)37(50)43-31/h7-16,20,22-23,27,30-32,45H,17-19H2,1-6H3,(H,39,47)(H,41,49)(H,42,48)(H,43,50)(H,44,46)/t22-,23-,27+,30+,31-,32+/m1/s1
• InChIKey: PAAAWCOYYJNBRU-MHJVWHQZSA-N
• XLogP: 1.07
• TPSA: 200.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	1.07
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]-2,6-dimethylpyrimidine-4-carboxamide?

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]-2,6-dimethylpyrimidine-4-carboxamide (CID 135116991) 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]-2,6-dimethylpyrimidine-4-carboxamide.

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]-2,6-dimethylpyrimidine-4-carboxamide?

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]-2,6-dimethylpyrimidine-4-carboxamide is Cc1cc(C(=O)N[C@H]2Cc3ccc(cc3)OC[C@H](Cc3ccccc3)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC2=O)nc(C)n1.

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]-2,6-dimethylpyrimidine-4-carboxamide?

The InChIKey is PAAAWCOYYJNBRU-MHJVWHQZSA-N. The full InChI is InChI=1S/C37H47N7O7/c1-20(2)31-36(49)41-27(17-25-10-8-7-9-11-25)19-51-28-14-12-26(13-15-28)18-30(42-35(48)29-16-21(3)38-24(6)40-29)34(47)39-22(4)33(46)44-32(23(5)45)37(50)43-31/h7-16,20,22-23,27,30-32,45H,17-19H2,1-6H3,(H,39,47)(H,41,49)(H,42,48)(H,43,50)(H,44,46)/t22-,23-,27+,30+,31-,32+/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]-2,6-dimethylpyrimidine-4-carboxamide?

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]-2,6-dimethylpyrimidine-4-carboxamide has a molecular weight of 701.83 g/mol, XLogP of 1.07, 6 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]-2,6-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 135116991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).