N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide

C36H47N7O7 — CID 135092826

About N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide

N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 135092826) has the molecular formula C36H47N7O7 and a molecular weight of 689.81 g/mol. Its IUPAC name is N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 135092826
• Molecular Formula: C36H47N7O7
• Molecular Weight: 689.81 g/mol
• Exact Mass: 689.35
• IUPAC Name: N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2ccc(N3CCCC3=O)cc2)CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C36H47N7O7/c1-22(2)31-35(49)38-23(3)32(46)40-28(20-24-10-6-5-7-11-24)36(50)42(4)21-29(44)37-18-8-12-27(34(48)41-31)39-33(47)25-14-16-26(17-15-25)43-19-9-13-30(43)45/h5-7,10-11,14-17,22-23,27-28,31H,8-9,12-13,18-21H2,1-4H3,(H,37,44)(H,38,49)(H,39,47)(H,40,46)(H,41,48)/t23-,27+,28+,31-/m1/s1
• InChIKey: IYFKEOFSKDXTGF-RPMHUFCRSA-N
• XLogP: 0.65
• TPSA: 186.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide (CID 135092826) is N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide is CC(C)[C@H]1NC(=O)[C@@H](NC(=O)c2ccc(N3CCCC3=O)cc2)CCCNC(=O)CN(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O.

What is the InChIKey of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is IYFKEOFSKDXTGF-RPMHUFCRSA-N. The full InChI is InChI=1S/C36H47N7O7/c1-22(2)31-35(49)38-23(3)32(46)40-28(20-24-10-6-5-7-11-24)36(50)42(4)21-29(44)37-18-8-12-27(34(48)41-31)39-33(47)25-14-16-26(17-15-25)43-19-9-13-30(43)45/h5-7,10-11,14-17,22-23,27-28,31H,8-9,12-13,18-21H2,1-4H3,(H,37,44)(H,38,49)(H,39,47)(H,40,46)(H,41,48)/t23-,27+,28+,31-/m1/s1.

What are the key properties of N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide?

N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 689.81 g/mol, XLogP of 0.65, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-4-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 135092826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).