(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

C35H40N6O5 — CID 131889572

IUPAC(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
SMILESC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(Cc2cccc(O)c2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIInChI=1S/C35H40N6O5/c1-23-33(44)39-30(18-24-9-4-3-5-10-24)34(45)36-15-16-41(21-25-11-8-12-27(42)17-25)22-32(43)38-31(35(46)40(23)2)19-26-20-37-29-14-7-6-13-28(26)29/h3-14,17,20,23,30-31,37,42H,15-16,18-19,21-22H2,1-2H3,(H,36,45)(H,38,43)(H,39,44)/t23-,30-,31-/m0/s1
InChIKeyLSENHKWKBVMEAE-ANZMCEIWSA-N
MW624.74 g/mol
LogP2.11
Rot. Bonds6

About (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

(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 (PubChem CID 131889572) has the molecular formula C35H40N6O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131889572
Molecular FormulaC35H40N6O5
Molecular Weight624.74 g/mol
Exact Mass624.31
IUPAC Name(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
SMILESC[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(Cc2cccc(O)c2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIInChI=1S/C35H40N6O5/c1-23-33(44)39-30(18-24-9-4-3-5-10-24)34(45)36-15-16-41(21-25-11-8-12-27(42)17-25)22-32(43)38-31(35(46)40(23)2)19-26-20-37-29-14-7-6-13-28(26)29/h3-14,17,20,23,30-31,37,42H,15-16,18-19,21-22H2,1-2H3,(H,36,45)(H,38,43)(H,39,44)/t23-,30-,31-/m0/s1
InChIKeyLSENHKWKBVMEAE-ANZMCEIWSA-N
XLogP2.11
TPSA146.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.74
LogP ≤ 52.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 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
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
(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
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131906746
(3S,6S,9S)-3-benzyl-6,7-dimethyl-13-[(1-methylimidazol-2-yl)methyl]-9-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone
CID 131906370
(3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 135023125
(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,6S)-1-benzyl-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione
CID 57068910
(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,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 11262282
(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)-1-[2-(3-hydroxyphenyl)ethyl]-3-(1H-indol-3-ylmethyl)piperazin-2-one
CID 54467062

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(Cc2cccc(O)c2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.
What is the InChIKey of (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?
The InChIKey is LSENHKWKBVMEAE-ANZMCEIWSA-N. The full InChI is InChI=1S/C35H40N6O5/c1-23-33(44)39-30(18-24-9-4-3-5-10-24)34(45)36-15-16-41(21-25-11-8-12-27(42)17-25)22-32(43)38-31(35(46)40(23)2)19-26-20-37-29-14-7-6-13-28(26)29/h3-14,17,20,23,30-31,37,42H,15-16,18-19,21-22H2,1-2H3,(H,36,45)(H,38,43)(H,39,44)/t23-,30-,31-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 624.74 g/mol, XLogP of 2.11, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131889572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).