4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

C37H48N8O6 — CID 131897926

IUPAC4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(C(=O)C2CCN(C(=O)N(C)C)CC2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIInChI=1S/C37H48N8O6/c1-24-33(47)41-30(20-25-10-6-5-7-11-25)34(48)38-16-19-45(35(49)26-14-17-44(18-15-26)37(51)42(2)3)23-32(46)40-31(36(50)43(24)4)21-27-22-39-29-13-9-8-12-28(27)29/h5-13,22,24,26,30-31,39H,14-21,23H2,1-4H3,(H,38,48)(H,40,46)(H,41,47)/t24-,30-,31-/m0/s1
InChIKeyOJJRHQCPPDWYHI-AHCWXFLVSA-N
MW700.84 g/mol
LogP1.12
Rot. Bonds5

About 4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 131897926) has the molecular formula C37H48N8O6 and a molecular weight of 700.84 g/mol. Its IUPAC name is 4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID131897926
Molecular FormulaC37H48N8O6
Molecular Weight700.84 g/mol
Exact Mass700.37
IUPAC Name4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(C(=O)C2CCN(C(=O)N(C)C)CC2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIInChI=1S/C37H48N8O6/c1-24-33(47)41-30(20-25-10-6-5-7-11-25)34(48)38-16-19-45(35(49)26-14-17-44(18-15-26)37(51)42(2)3)23-32(46)40-31(36(50)43(24)4)21-27-22-39-29-13-9-8-12-28(27)29/h5-13,22,24,26,30-31,39H,14-21,23H2,1-4H3,(H,38,48)(H,40,46)(H,41,47)/t24-,30-,31-/m0/s1
InChIKeyOJJRHQCPPDWYHI-AHCWXFLVSA-N
XLogP1.12
TPSA167.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.84
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide with MolForge

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Related Compounds

(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[(2S)-pyrrolidine-2-carbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131904985
(3S,6S,9S)-3-benzyl-6,7-dimethyl-13-(1-methylpiperidine-4-carbonyl)-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131919608
(3S,6S,9S)-3-benzyl-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-13-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131918188
(3S,6S,9S)-3-benzyl-13-[(3-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-6,7-dimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131889572
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-(piperidine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131902767
(3R,12S,15S,17R)-12-benzyl-7-(cycloheptanecarbonyl)-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131907790
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-(1H-pyrrole-3-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131915405
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(3R)-piperidine-3-carbonyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131893834
(3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131947943
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(3S,6S,9S)-3-benzyl-6,7-dimethyl-9-(2-methylpropyl)-13-(2-propan-2-yloxyacetyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131910452
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131894361

Frequently Asked Questions

What is the IUPAC name of 4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide (CID 131897926) is 4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide is C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(C(=O)C2CCN(C(=O)N(C)C)CC2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.
What is the InChIKey of 4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is OJJRHQCPPDWYHI-AHCWXFLVSA-N. The full InChI is InChI=1S/C37H48N8O6/c1-24-33(47)41-30(20-25-10-6-5-7-11-25)34(48)38-16-19-45(35(49)26-14-17-44(18-15-26)37(51)42(2)3)23-32(46)40-31(36(50)43(24)4)21-27-22-39-29-13-9-8-12-28(27)29/h5-13,22,24,26,30-31,39H,14-21,23H2,1-4H3,(H,38,48)(H,40,46)(H,41,47)/t24-,30-,31-/m0/s1.
What are the key properties of 4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide?
4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 700.84 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S,8S,11S)-11-benzyl-5-(1H-indol-3-ylmethyl)-7,8-dimethyl-3,6,9,12-tetraoxo-1,4,7,10,13-pentazacyclopentadecane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 131897926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).