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]-3-(3-methoxyphenyl)benzamide

C39H48N6O7 — CID 135102038

IUPACN-[(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]-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cccc(C(=O)N[C@H]3CCCNC(=O)CN(C)C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC3=O)c2)c1
InChIInChI=1S/C39H48N6O7/c1-24(2)34-38(50)41-25(3)35(47)43-32(20-26-12-7-6-8-13-26)39(51)45(4)23-33(46)40-19-11-18-31(37(49)44-34)42-36(48)29-16-9-14-27(21-29)28-15-10-17-30(22-28)52-5/h6-10,12-17,21-22,24-25,31-32,34H,11,18-20,23H2,1-5H3,(H,40,46)(H,41,50)(H,42,48)(H,43,47)(H,44,49)/t25-,31+,32+,34-/m1/s1
InChIKeyRJRUJJXOPSQTGD-POYFFEGYSA-N
MW712.85 g/mol
LogP2.20
Rot. Bonds7

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]-3-(3-methoxyphenyl)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]-3-(3-methoxyphenyl)benzamide (PubChem CID 135102038) has the molecular formula C39H48N6O7 and a molecular weight of 712.85 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]-3-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[(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]-3-(3-methoxyphenyl)benzamide
PubChem CID135102038
Molecular FormulaC39H48N6O7
Molecular Weight712.85 g/mol
Exact Mass712.36
IUPAC NameN-[(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]-3-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2cccc(C(=O)N[C@H]3CCCNC(=O)CN(C)C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC3=O)c2)c1
InChIInChI=1S/C39H48N6O7/c1-24(2)34-38(50)41-25(3)35(47)43-32(20-26-12-7-6-8-13-26)39(51)45(4)23-33(46)40-19-11-18-31(37(49)44-34)42-36(48)29-16-9-14-27(21-29)28-15-10-17-30(22-28)52-5/h6-10,12-17,21-22,24-25,31-32,34H,11,18-20,23H2,1-5H3,(H,40,46)(H,41,50)(H,42,48)(H,43,47)(H,44,49)/t25-,31+,32+,34-/m1/s1
InChIKeyRJRUJJXOPSQTGD-POYFFEGYSA-N
XLogP2.20
TPSA175.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.85
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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]-3-(3-methoxyphenyl)benzamide with MolForge

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Related Compounds

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]-2-methoxyacetamide
CID 135104765
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-methylpentanamide
CID 135104199
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
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]-3-chloropyridine-4-carboxamide
CID 135108541
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]-1-(2-methoxyethyl)piperidine-4-carboxamide
CID 135095490
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-(tetrazol-1-yl)benzamide
CID 135087520
(1R,9aR)-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]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
CID 135092491
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]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
CID 135120879
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]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 135116515
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]-3-(2-ethylimidazol-1-yl)propanamide
CID 135116826
3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514
N-[(9S,12S,15R)-12-benzyl-24-methoxy-4,10,13,16-tetraoxo-15-propan-2-yl-2-oxa-5,11,14,17-tetrazabicyclo[19.3.1]pentacosa-1(24),21(25),22-trien-9-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 135117529

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]-3-(3-methoxyphenyl)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]-3-(3-methoxyphenyl)benzamide (CID 135102038) 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]-3-(3-methoxyphenyl)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]-3-(3-methoxyphenyl)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]-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cccc(C(=O)N[C@H]3CCCNC(=O)CN(C)C(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC3=O)c2)c1.
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]-3-(3-methoxyphenyl)benzamide?
The InChIKey is RJRUJJXOPSQTGD-POYFFEGYSA-N. The full InChI is InChI=1S/C39H48N6O7/c1-24(2)34-38(50)41-25(3)35(47)43-32(20-26-12-7-6-8-13-26)39(51)45(4)23-33(46)40-19-11-18-31(37(49)44-34)42-36(48)29-16-9-14-27(21-29)28-15-10-17-30(22-28)52-5/h6-10,12-17,21-22,24-25,31-32,34H,11,18-20,23H2,1-5H3,(H,40,46)(H,41,50)(H,42,48)(H,43,47)(H,44,49)/t25-,31+,32+,34-/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]-3-(3-methoxyphenyl)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]-3-(3-methoxyphenyl)benzamide has a molecular weight of 712.85 g/mol, XLogP of 2.20, 7 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]-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 135102038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).