[(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

C32H43N3O7 — CID 23756719

IUPAC[(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
SMILESC=CCCC(=O)OC[C@H](NC(=O)[C@@H]1[C@H]2C(=O)N(CCO)[C@H](C(=O)N(CC=C)CCCC)[C@]23CC[C@H]1O3)c1ccccc1
InChIInChI=1S/C32H43N3O7/c1-4-7-14-25(37)41-21-23(22-12-10-9-11-13-22)33-29(38)26-24-15-16-32(42-24)27(26)30(39)35(19-20-36)28(32)31(40)34(17-6-3)18-8-5-2/h4,6,9-13,23-24,26-28,36H,1,3,5,7-8,14-21H2,2H3,(H,33,38)/t23-,24+,26-,27-,28+,32-/m0/s1
InChIKeyXIBMJVXXPNZYQZ-HGWFHWNMSA-N
MW581.71 g/mol
LogP2.53
Rot. Bonds16

About [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate

[(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23756719) has the molecular formula C32H43N3O7 and a molecular weight of 581.71 g/mol. Its IUPAC name is [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

Molecular Properties

Compound Name[(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
PubChem CID23756719
Molecular FormulaC32H43N3O7
Molecular Weight581.71 g/mol
Exact Mass581.31
IUPAC Name[(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
SMILESC=CCCC(=O)OC[C@H](NC(=O)[C@@H]1[C@H]2C(=O)N(CCO)[C@H](C(=O)N(CC=C)CCCC)[C@]23CC[C@H]1O3)c1ccccc1
InChIInChI=1S/C32H43N3O7/c1-4-7-14-25(37)41-21-23(22-12-10-9-11-13-22)33-29(38)26-24-15-16-32(42-24)27(26)30(39)35(19-20-36)28(32)31(40)34(17-6-3)18-8-5-2/h4,6,9-13,23-24,26-28,36H,1,3,5,7-8,14-21H2,2H3,(H,33,38)/t23-,24+,26-,27-,28+,32-/m0/s1
InChIKeyXIBMJVXXPNZYQZ-HGWFHWNMSA-N
XLogP2.53
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate with MolForge

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Related Compounds

[(2R)-2-[[(1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23814796
[(2R)-2-[[(1R,2R,5S,6S,7S)-3-(3-hydroxypropyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23927612
[(2R)-2-[[(1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23756951
[(2S)-2-[[(1S,2S,5R,6R,7R)-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23756916
[(2S)-2-[[(1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23955243
[(2R)-2-[[(1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23983485
[(2S)-2-[[(1R,2R,5S,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23814767
[(2R)-2-[[(1R,2R,5S,6S,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23756582
[(2S)-2-[[(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23899471
[(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23871860
[(2R)-2-[[(1R,2R,5S,6S,7S)-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23871563
[(2R)-2-[[(1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23786086

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?
The IUPAC name of [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23756719) is [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.
What is the SMILES notation for [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?
The canonical SMILES for [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is C=CCCC(=O)OC[C@H](NC(=O)[C@@H]1[C@H]2C(=O)N(CCO)[C@H](C(=O)N(CC=C)CCCC)[C@]23CC[C@H]1O3)c1ccccc1.
What is the InChIKey of [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?
The InChIKey is XIBMJVXXPNZYQZ-HGWFHWNMSA-N. The full InChI is InChI=1S/C32H43N3O7/c1-4-7-14-25(37)41-21-23(22-12-10-9-11-13-22)33-29(38)26-24-15-16-32(42-24)27(26)30(39)35(19-20-36)28(32)31(40)34(17-6-3)18-8-5-2/h4,6,9-13,23-24,26-28,36H,1,3,5,7-8,14-21H2,2H3,(H,33,38)/t23-,24+,26-,27-,28+,32-/m0/s1.
What are the key properties of [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?
[(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate has a molecular weight of 581.71 g/mol, XLogP of 2.53, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate is sourced from PubChem (CID 23756719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).