2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide

C28H41N7O7 — CID 133078992

IUPAC2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide
SMILESCC(C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C[C@@H](C(=O)N2CCCN(C)CC2)NC(=O)c2ccccc2OCCNC1=O
InChIInChI=1S/C28H41N7O7/c1-17(2)24-27(40)30-9-14-42-21-8-5-4-7-18(21)25(38)32-20(28(41)35-11-6-10-34(3)12-13-35)16-23(37)31-19(15-22(29)36)26(39)33-24/h4-5,7-8,17,19-20,24H,6,9-16H2,1-3H3,(H2,29,36)(H,30,40)(H,31,37)(H,32,38)(H,33,39)/t19-,20-,24+/m0/s1
InChIKeyAVKMITZWRLGNQM-MZLICYQSSA-N
MW587.68 g/mol
LogP-1.65
Rot. Bonds4

About 2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide

2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide (PubChem CID 133078992) has the molecular formula C28H41N7O7 and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide.

Molecular Properties

Compound Name2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide
PubChem CID133078992
Molecular FormulaC28H41N7O7
Molecular Weight587.68 g/mol
Exact Mass587.31
IUPAC Name2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide
SMILESCC(C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C[C@@H](C(=O)N2CCCN(C)CC2)NC(=O)c2ccccc2OCCNC1=O
InChIInChI=1S/C28H41N7O7/c1-17(2)24-27(40)30-9-14-42-21-8-5-4-7-18(21)25(38)32-20(28(41)35-11-6-10-34(3)12-13-35)16-23(37)31-19(15-22(29)36)26(39)33-24/h4-5,7-8,17,19-20,24H,6,9-16H2,1-3H3,(H2,29,36)(H,30,40)(H,31,37)(H,32,38)(H,33,39)/t19-,20-,24+/m0/s1
InChIKeyAVKMITZWRLGNQM-MZLICYQSSA-N
XLogP-1.65
TPSA192.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 5-1.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide 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,7R,10S,14S)-4-methyl-14-(4-methyl-1,4-diazepane-1-carbonyl)-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075818
(4R,7R,11S)-11-(4-methyl-1,4-diazepane-1-carbonyl)-4-(2-methylpropyl)-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133079897
(7R,14S)-11-methyl-7-propan-2-yl-14-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075155
(4S,7R,10S,14S)-14-(4-acetyl-1,4-diazepane-1-carbonyl)-4-methyl-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-6,9,12,16-tetrone
CID 133075254
(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
(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,12S)-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133067797
(4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-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 133077344
(7R,11S)-11-(4-ethylpiperazine-1-carbonyl)-5-methyl-7-propan-2-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 133075641
(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,12S)-12-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-8-[(1R)-1-hydroxyethyl]-2-oxa-6,9,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-7,10,14-trione
CID 133074921
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

Frequently Asked Questions

What is the IUPAC name of 2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide?
The IUPAC name of 2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide (CID 133078992) is 2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide.
What is the SMILES notation for 2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide?
The canonical SMILES for 2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide is CC(C)[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)C[C@@H](C(=O)N2CCCN(C)CC2)NC(=O)c2ccccc2OCCNC1=O.
What is the InChIKey of 2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide?
The InChIKey is AVKMITZWRLGNQM-MZLICYQSSA-N. The full InChI is InChI=1S/C28H41N7O7/c1-17(2)24-27(40)30-9-14-42-21-8-5-4-7-18(21)25(38)32-20(28(41)35-11-6-10-34(3)12-13-35)16-23(37)31-19(15-22(29)36)26(39)33-24/h4-5,7-8,17,19-20,24H,6,9-16H2,1-3H3,(H2,29,36)(H,30,40)(H,31,37)(H,32,38)(H,33,39)/t19-,20-,24+/m0/s1.
What are the key properties of 2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide?
2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide has a molecular weight of 587.68 g/mol, XLogP of -1.65, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R,10S,14S)-14-(4-methyl-1,4-diazepane-1-carbonyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-trien-10-yl]acetamide is sourced from PubChem (CID 133078992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).