(7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

C35H48N6O7 — CID 133075347

IUPAC(7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
SMILESCC(C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](C(=O)NCCN2CCCCCC2)NC(=O)c2ccccc2OCCNC1=O
InChIInChI=1S/C35H48N6O7/c1-23(2)31-35(47)37-16-20-48-29-10-6-5-9-26(29)32(44)39-28(33(45)36-15-19-41-17-7-3-4-8-18-41)22-30(43)38-27(34(46)40-31)21-24-11-13-25(42)14-12-24/h5-6,9-14,23,27-28,31,42H,3-4,7-8,15-22H2,1-2H3,(H,36,45)(H,37,47)(H,38,43)(H,39,44)(H,40,46)/t27-,28-,31+/m0/s1
InChIKeyYPAYVYPFKDYPHS-WAKHXKBOSA-N
MW664.80 g/mol
LogP1.25
Rot. Bonds7

About (7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

(7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133075347) has the molecular formula C35H48N6O7 and a molecular weight of 664.80 g/mol. Its IUPAC name is (7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

Compound Name(7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
PubChem CID133075347
Molecular FormulaC35H48N6O7
Molecular Weight664.80 g/mol
Exact Mass664.36
IUPAC Name(7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
SMILESCC(C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](C(=O)NCCN2CCCCCC2)NC(=O)c2ccccc2OCCNC1=O
InChIInChI=1S/C35H48N6O7/c1-23(2)31-35(47)37-16-20-48-29-10-6-5-9-26(29)32(44)39-28(33(45)36-15-19-41-17-7-3-4-8-18-41)22-30(43)38-27(34(46)40-31)21-24-11-13-25(42)14-12-24/h5-6,9-14,23,27-28,31,42H,3-4,7-8,15-22H2,1-2H3,(H,36,45)(H,37,47)(H,38,43)(H,39,44)(H,40,46)/t27-,28-,31+/m0/s1
InChIKeyYPAYVYPFKDYPHS-WAKHXKBOSA-N
XLogP1.25
TPSA178.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 51.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide with MolForge

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Related Compounds

(7R,10S,14S)-10-[(4-hydroxyphenyl)methyl]-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133077005
(7S,11S)-7-benzyl-N-(2-morpholin-4-ylethyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078988
(7S,11S)-6,9,13-trioxo-N-(2-phenylethyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133067663
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077622
(7S,11S)-N-[2-(4-chlorophenoxy)ethyl]-7-[(4-hydroxyphenyl)methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078801
(8S,13S)-N-[2-(azepan-1-yl)ethyl]-8-(2-methylpropyl)-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133075446
(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 155992053
(8S,11S,15S)-8-benzyl-N-[4-(dimethylamino)butyl]-11-[(4-hydroxyphenyl)methyl]-7,10,13,17-tetraoxo-2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133076532
(4S,7R,10S,14S)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133075837
(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
(4S,7R,10S,14S)-N-[2-(4-fluorophenoxy)ethyl]-10-[(4-hydroxyphenyl)methyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133077533
(7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133075925

Frequently Asked Questions

What is the IUPAC name of (7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?
The IUPAC name of (7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (CID 133075347) is (7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.
What is the SMILES notation for (7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?
The canonical SMILES for (7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](C(=O)NCCN2CCCCCC2)NC(=O)c2ccccc2OCCNC1=O.
What is the InChIKey of (7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?
The InChIKey is YPAYVYPFKDYPHS-WAKHXKBOSA-N. The full InChI is InChI=1S/C35H48N6O7/c1-23(2)31-35(47)37-16-20-48-29-10-6-5-9-26(29)32(44)39-28(33(45)36-15-19-41-17-7-3-4-8-18-41)22-30(43)38-27(34(46)40-31)21-24-11-13-25(42)14-12-24/h5-6,9-14,23,27-28,31,42H,3-4,7-8,15-22H2,1-2H3,(H,36,45)(H,37,47)(H,38,43)(H,39,44)(H,40,46)/t27-,28-,31+/m0/s1.
What are the key properties of (7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?
(7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 664.80 g/mol, XLogP of 1.25, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10S,14S)-N-[2-(azepan-1-yl)ethyl]-10-[(4-hydroxyphenyl)methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133075347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).