(4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide

C42H54N6O7 — CID 133075092

IUPAC(4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide
SMILESC[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)NCc2cccc(OCCN(C)C)c2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C42H54N6O7/c1-29-40(52)48(4)32(25-30-13-6-5-7-14-30)28-55-36-18-9-8-17-34(36)38(50)45-35(19-20-37(49)46-42(41(53)44-29)21-10-11-22-42)39(51)43-27-31-15-12-16-33(26-31)54-24-23-47(2)3/h5-9,12-18,26,29,32,35H,10-11,19-25,27-28H2,1-4H3,(H,43,51)(H,44,53)(H,45,50)(H,46,49)/t29-,32-,35-/m0/s1
InChIKeyLJQSZDBYZOTZMA-BMHWHTMQSA-N
MW754.93 g/mol
LogP3.22
Rot. Bonds9

About (4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide

(4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide (PubChem CID 133075092) has the molecular formula C42H54N6O7 and a molecular weight of 754.93 g/mol. Its IUPAC name is (4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide.

Molecular Properties

Compound Name(4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide
PubChem CID133075092
Molecular FormulaC42H54N6O7
Molecular Weight754.93 g/mol
Exact Mass754.41
IUPAC Name(4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide
SMILESC[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)NCc2cccc(OCCN(C)C)c2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C42H54N6O7/c1-29-40(52)48(4)32(25-30-13-6-5-7-14-30)28-55-36-18-9-8-17-34(36)38(50)45-35(19-20-37(49)46-42(41(53)44-29)21-10-11-22-42)39(51)43-27-31-15-12-16-33(26-31)54-24-23-47(2)3/h5-9,12-18,26,29,32,35H,10-11,19-25,27-28H2,1-4H3,(H,43,51)(H,44,53)(H,45,50)(H,46,49)/t29-,32-,35-/m0/s1
InChIKeyLJQSZDBYZOTZMA-BMHWHTMQSA-N
XLogP3.22
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500754.93
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-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

(4S,7S,15S)-4-benzyl-5,7-dimethyl-6,9,12,17-tetraoxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]spiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide
CID 133075651
(4S,7S,15S)-4-benzyl-15-[4-(2-fluorophenoxy)piperidine-1-carbonyl]-5,7-dimethylspiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-6,9,12,17-tetrone
CID 133077247
(4S,12S)-4-benzyl-5-methyl-6,9,14-trioxo-N-(4-pyrrolidin-1-ylbutyl)spiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide
CID 133076705
(4S,12S)-4-benzyl-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-5-methyl-6,9,14-trioxospiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclopropane]-12-carboxamide
CID 133076795
(4R,7S,12S)-4-benzyl-N-[2-(4-fluorophenoxy)ethyl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076043
(4R,12S)-N-[4-(dimethylamino)butyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
CID 133076726
(4S,7S,17S)-4-benzyl-5,7,13-trimethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14,19-tetraoxo-2-oxa-5,8,13,18-tetrazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-17-carboxamide
CID 133075132
(4R,7S,12S)-4-benzyl-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133076363
(4R,12S)-4-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-5,8-dimethyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078821
(4S,12S)-6,9,14-trioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
CID 133074884
(4R,7S,12S)-4-benzyl-N-[3-(3,4-dimethoxyphenyl)propyl]-7-[(4-hydroxyphenyl)methyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075526
(4R,12S)-N-[3-(4-ethoxy-3-methoxyphenyl)propyl]-6,9,14-trioxo-4-propan-2-ylspiro[2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,1'-cyclohexane]-12-carboxamide
CID 133074022

Frequently Asked Questions

What is the IUPAC name of (4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide?
The IUPAC name of (4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide (CID 133075092) is (4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide.
What is the SMILES notation for (4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide?
The canonical SMILES for (4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide is C[C@@H]1NC(=O)C2(CCCC2)NC(=O)CC[C@@H](C(=O)NCc2cccc(OCCN(C)C)c2)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)N(C)C1=O.
What is the InChIKey of (4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide?
The InChIKey is LJQSZDBYZOTZMA-BMHWHTMQSA-N. The full InChI is InChI=1S/C42H54N6O7/c1-29-40(52)48(4)32(25-30-13-6-5-7-14-30)28-55-36-18-9-8-17-34(36)38(50)45-35(19-20-37(49)46-42(41(53)44-29)21-10-11-22-42)39(51)43-27-31-15-12-16-33(26-31)54-24-23-47(2)3/h5-9,12-18,26,29,32,35H,10-11,19-25,27-28H2,1-4H3,(H,43,51)(H,44,53)(H,45,50)(H,46,49)/t29-,32-,35-/m0/s1.
What are the key properties of (4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide?
(4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide has a molecular weight of 754.93 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,15S)-4-benzyl-N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-5,7-dimethyl-6,9,12,17-tetraoxospiro[2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,1'-cyclopentane]-15-carboxamide is sourced from PubChem (CID 133075092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).