acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide

C32H42N6O8 — CID 171340196

IUPACacetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
SMILESCC(=O)O.Cc1noc(C)c1CC(=O)N[C@H]1CCCCNC(=O)c2coc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C30H38N6O6.C2H4O2/c1-17(2)26-29(40)33-23(14-20-10-6-5-7-11-20)30-34-24(16-41-30)27(38)31-13-9-8-12-22(28(39)35-26)32-25(37)15-21-18(3)36-42-19(21)4;1-2(3)4/h5-7,10-11,16-17,22-23,26H,8-9,12-15H2,1-4H3,(H,31,38)(H,32,37)(H,33,40)(H,35,39);1H3,(H,3,4)/t22-,23+,26-;/m0./s1
InChIKeyNDGBNZYIFCIPKE-GAQOKVSYSA-N
MW638.72 g/mol
LogP2.55
Rot. Bonds6

About acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide

acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide (PubChem CID 171340196) has the molecular formula C32H42N6O8 and a molecular weight of 638.72 g/mol. Its IUPAC name is acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide.

Molecular Properties

Compound Nameacetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
PubChem CID171340196
Molecular FormulaC32H42N6O8
Molecular Weight638.72 g/mol
Exact Mass638.31
IUPAC Nameacetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
SMILESCC(=O)O.Cc1noc(C)c1CC(=O)N[C@H]1CCCCNC(=O)c2coc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C30H38N6O6.C2H4O2/c1-17(2)26-29(40)33-23(14-20-10-6-5-7-11-20)30-34-24(16-41-30)27(38)31-13-9-8-12-22(28(39)35-26)32-25(37)15-21-18(3)36-42-19(21)4;1-2(3)4/h5-7,10-11,16-17,22-23,26H,8-9,12-15H2,1-4H3,(H,31,38)(H,32,37)(H,33,40)(H,35,39);1H3,(H,3,4)/t22-,23+,26-;/m0./s1
InChIKeyNDGBNZYIFCIPKE-GAQOKVSYSA-N
XLogP2.55
TPSA205.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.72
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide with MolForge

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Related Compounds

N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-3-methoxypropanamide
CID 169415815
(2S)-N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-5-oxopyrrolidine-2-carboxamide
CID 169417004
N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-[(2S)-5-oxopyrrolidin-2-yl]acetamide
CID 169416122
(3R)-N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-4-methylmorpholine-3-carboxamide
CID 169421485
N-[(2S,5S,8S)-5-benzyl-4,7,14-trioxo-2-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-methoxypyridine-4-carboxamide
CID 169419422
3-(1H-benzimidazol-2-yl)-N-[(4S,11S,14S)-14-benzyl-4-[(1R)-1-hydroxyethyl]-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]propanamide
CID 169417388
N-[(2S,5S,8S)-5-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-4,7,14-trioxo-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-1-methylpyrrole-2-carboxamide
CID 169415935
(2S)-N-[(4S,11S,14S)-4-benzyl-14-methyl-2,5,12-trioxo-16-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-11-yl]-5-oxopyrrolidine-2-carboxamide
CID 169417081
N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 135098569
(14R,17S)-14-benzyl-8-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137334721
N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]-2-methoxyacetamide
CID 135104765
(4S,17S)-13-acetyl-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 138380735

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide?
The IUPAC name of acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide (CID 171340196) is acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide.
What is the SMILES notation for acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide?
The canonical SMILES for acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide is CC(=O)O.Cc1noc(C)c1CC(=O)N[C@H]1CCCCNC(=O)c2coc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide?
The InChIKey is NDGBNZYIFCIPKE-GAQOKVSYSA-N. The full InChI is InChI=1S/C30H38N6O6.C2H4O2/c1-17(2)26-29(40)33-23(14-20-10-6-5-7-11-20)30-34-24(16-41-30)27(38)31-13-9-8-12-22(28(39)35-26)32-25(37)15-21-18(3)36-42-19(21)4;1-2(3)4/h5-7,10-11,16-17,22-23,26H,8-9,12-15H2,1-4H3,(H,31,38)(H,32,37)(H,33,40)(H,35,39);1H3,(H,3,4)/t22-,23+,26-;/m0./s1.
What are the key properties of acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide?
acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide has a molecular weight of 638.72 g/mol, XLogP of 2.55, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(2R,5S,8S)-2-benzyl-4,7,14-trioxo-5-propan-2-yl-17-oxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(18),15-dien-8-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide is sourced from PubChem (CID 171340196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).