(11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide

C41H53N5O7 — CID 155998971

IUPAC(11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CCCCCCOc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C41H53N5O7/c1-28(2)24-35-41(51)46(3)22-12-5-6-13-23-53-36-17-11-10-16-32(36)38(48)44-34(39(49)42-27-30-18-20-31(52-4)21-19-30)26-37(47)43-33(40(50)45-35)25-29-14-8-7-9-15-29/h7-11,14-21,28,33-35H,5-6,12-13,22-27H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)(H,45,50)/t33-,34-,35-/m0/s1
InChIKeyIHXOKEQDIOFDAD-IMKBVMFZSA-N
MW727.90 g/mol
LogP4.17
Rot. Bonds8

About (11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide

(11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide (PubChem CID 155998971) has the molecular formula C41H53N5O7 and a molecular weight of 727.90 g/mol. Its IUPAC name is (11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide.

Molecular Properties

Compound Name(11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
PubChem CID155998971
Molecular FormulaC41H53N5O7
Molecular Weight727.90 g/mol
Exact Mass727.39
IUPAC Name(11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CCCCCCOc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C41H53N5O7/c1-28(2)24-35-41(51)46(3)22-12-5-6-13-23-53-36-17-11-10-16-32(36)38(48)44-34(39(49)42-27-30-18-20-31(52-4)21-19-30)26-37(47)43-33(40(50)45-35)25-29-14-8-7-9-15-29/h7-11,14-21,28,33-35H,5-6,12-13,22-27H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)(H,45,50)/t33-,34-,35-/m0/s1
InChIKeyIHXOKEQDIOFDAD-IMKBVMFZSA-N
XLogP4.17
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.90
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 155998840
(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
(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
(11S,15S)-9-methyl-11-(2-methylpropyl)-10,13,17-trioxo-N-propyl-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998831
(7R,11S)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077280
(11S,15S)-11-benzyl-N-cyclopentyl-9-methyl-10,13,17-trioxo-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998890
(7S,11S)-N-(cyclopropylmethyl)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074804
(7S,11S)-N-[2-(3-methoxyphenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078710
(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
(11S,16S)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998963
(8S,11S,15S)-8-benzyl-N-[2-(4-methoxyphenyl)ethyl]-12-methyl-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133075561
(8S,11R,15S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-11-(2-methylpropyl)-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133079957

Frequently Asked Questions

What is the IUPAC name of (11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide?
The IUPAC name of (11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide (CID 155998971) is (11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide.
What is the SMILES notation for (11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide?
The canonical SMILES for (11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide is COc1ccc(CNC(=O)[C@@H]2CC(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CCCCCCOc3ccccc3C(=O)N2)cc1.
What is the InChIKey of (11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide?
The InChIKey is IHXOKEQDIOFDAD-IMKBVMFZSA-N. The full InChI is InChI=1S/C41H53N5O7/c1-28(2)24-35-41(51)46(3)22-12-5-6-13-23-53-36-17-11-10-16-32(36)38(48)44-34(39(49)42-27-30-18-20-31(52-4)21-19-30)26-37(47)43-33(40(50)45-35)25-29-14-8-7-9-15-29/h7-11,14-21,28,33-35H,5-6,12-13,22-27H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)(H,45,50)/t33-,34-,35-/m0/s1.
What are the key properties of (11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide?
(11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide has a molecular weight of 727.90 g/mol, XLogP of 4.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,14S,18S)-14-benzyl-N-[(4-methoxyphenyl)methyl]-9-methyl-11-(2-methylpropyl)-10,13,16,20-tetraoxo-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide is sourced from PubChem (CID 155998971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).