(7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione

C30H38N4O7 — CID 133076027

IUPAC(7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
SMILESCOC[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CCOc2ccccc2C(=O)N1
InChIInChI=1S/C30H38N4O7/c1-33-16-17-41-26-8-4-3-7-23(26)28(37)32-24(30(39)34-15-5-6-21(34)19-40-2)13-14-27(36)31-25(29(33)38)18-20-9-11-22(35)12-10-20/h3-4,7-12,21,24-25,35H,5-6,13-19H2,1-2H3,(H,31,36)(H,32,37)/t21-,24-,25-/m0/s1
InChIKeyTUQLQQGHBDOCBA-TUSQITKMSA-N
MW566.66 g/mol
LogP1.49
Rot. Bonds5

About (7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione

(7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione (PubChem CID 133076027) has the molecular formula C30H38N4O7 and a molecular weight of 566.66 g/mol. Its IUPAC name is (7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione.

Molecular Properties

Compound Name(7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
PubChem CID133076027
Molecular FormulaC30H38N4O7
Molecular Weight566.66 g/mol
Exact Mass566.27
IUPAC Name(7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
SMILESCOC[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CCOc2ccccc2C(=O)N1
InChIInChI=1S/C30H38N4O7/c1-33-16-17-41-26-8-4-3-7-23(26)28(37)32-24(30(39)34-15-5-6-21(34)19-40-2)13-14-27(36)31-25(29(33)38)18-20-9-11-22(35)12-10-20/h3-4,7-12,21,24-25,35H,5-6,13-19H2,1-2H3,(H,31,36)(H,32,37)/t21-,24-,25-/m0/s1
InChIKeyTUQLQQGHBDOCBA-TUSQITKMSA-N
XLogP1.49
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione with MolForge

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Related Compounds

(7S,11S)-7-benzyl-11-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133077249
(11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998844
(11S,16S)-11-[(4-hydroxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998979
(8S,13S)-8-[(1R)-1-hydroxyethyl]-13-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-7,10,15-trione
CID 133075383
(7S,12S)-7-[(4-hydroxyphenyl)methyl]-N-[2-(2-methoxy-4-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076388
(11S,16S)-N,11-dibenzyl-9-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998874
(7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076816
(7S,12S)-5-methyl-12-(4-methyl-1,4-diazepane-1-carbonyl)-7-(2-methylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione
CID 133076767
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-pentan-3-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078451
3-[(7S,12S)-12-(4-acetyl-1,4-diazepane-1-carbonyl)-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-trien-7-yl]propanamide
CID 133076893
(7R,11S)-7-benzyl-5-methyl-11-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079789
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078876

Frequently Asked Questions

What is the IUPAC name of (7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?
The IUPAC name of (7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione (CID 133076027) is (7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione.
What is the SMILES notation for (7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?
The canonical SMILES for (7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione is COC[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CCOc2ccccc2C(=O)N1.
What is the InChIKey of (7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?
The InChIKey is TUQLQQGHBDOCBA-TUSQITKMSA-N. The full InChI is InChI=1S/C30H38N4O7/c1-33-16-17-41-26-8-4-3-7-23(26)28(37)32-24(30(39)34-15-5-6-21(34)19-40-2)13-14-27(36)31-25(29(33)38)18-20-9-11-22(35)12-10-20/h3-4,7-12,21,24-25,35H,5-6,13-19H2,1-2H3,(H,31,36)(H,32,37)/t21-,24-,25-/m0/s1.
What are the key properties of (7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione?
(7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione has a molecular weight of 566.66 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,12S)-7-[(4-hydroxyphenyl)methyl]-12-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methyl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-6,9,14-trione is sourced from PubChem (CID 133076027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).