(1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C27H29N3O4 — CID 99885307

IUPAC(1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC(=O)Nc1ccc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@H]4C2=O)cc1
InChIInChI=1S/C27H29N3O4/c1-17(8-9-19-6-4-3-5-7-19)28-25(32)23-22-14-15-27(34-22)16-30(26(33)24(23)27)21-12-10-20(11-13-21)29-18(2)31/h3-7,10-15,17,22-24H,8-9,16H2,1-2H3,(H,28,32)(H,29,31)/t17-,22-,23+,24-,27+/m0/s1
InChIKeyAXVILVMEOGQDNB-ZZABYZCGSA-N
MW459.55 g/mol
LogP3.07
Rot. Bonds7

About (1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 99885307) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID99885307
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCC(=O)Nc1ccc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@H]4C2=O)cc1
InChIInChI=1S/C27H29N3O4/c1-17(8-9-19-6-4-3-5-7-19)28-25(32)23-22-14-15-27(34-22)16-30(26(33)24(23)27)21-12-10-20(11-13-21)29-18(2)31/h3-7,10-15,17,22-24H,8-9,16H2,1-2H3,(H,28,32)(H,29,31)/t17-,22-,23+,24-,27+/m0/s1
InChIKeyAXVILVMEOGQDNB-ZZABYZCGSA-N
XLogP3.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,5R,6S,7R)-4-oxo-3-phenyl-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124867371
(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51446368
(1R,5R,6S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-[(2R)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 124836224
(1R,5S,6R,7S)-3-(4-acetamidophenyl)-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504200
(1R,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-N-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176542534
(1S)-3-(4-acetamidophenyl)-N-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176527466
(1S,5S,6R,7R)-3-(4-acetamidophenyl)-4-oxo-N-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41009508
(1S,5S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70680850
(1S,5R,6S,7R)-N,3-bis(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 41025406
(1S,5R,6R,7S)-3-(4-acetamidophenyl)-4-oxo-N-(3,4,5-trimethoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99980873
(1S,5R,6S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51551991
(1S,7R)-3-(4-methoxyphenyl)-4-oxo-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 110210971

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 99885307) is (1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is CC(=O)Nc1ccc(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)[C@H]4C2=O)cc1.
What is the InChIKey of (1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is AXVILVMEOGQDNB-ZZABYZCGSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-17(8-9-19-6-4-3-5-7-19)28-25(32)23-22-14-15-27(34-22)16-30(26(33)24(23)27)21-12-10-20(11-13-21)29-18(2)31/h3-7,10-15,17,22-24H,8-9,16H2,1-2H3,(H,28,32)(H,29,31)/t17-,22-,23+,24-,27+/m0/s1.
What are the key properties of (1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7S)-3-(4-acetamidophenyl)-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 99885307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).