[(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate

C30H47N3O7 — CID 25079658

IUPAC[(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate
SMILESC=CCCC(=O)NC[C@H](C)OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)C(C)C)N(CCCCCCO)C(=O)[C@@H]13
InChIInChI=1S/C30H47N3O7/c1-6-8-13-23(35)31-19-21(5)39-29(38)24-22-14-15-30(40-22)25(24)27(36)33(17-11-9-10-12-18-34)26(30)28(37)32(16-7-2)20(3)4/h6-7,20-22,24-26,34H,1-2,8-19H2,3-5H3,(H,31,35)/t21-,22-,24+,25+,26-,30+/m0/s1
InChIKeyZWQUZRDCESVWNQ-OAHVKUMVSA-N
MW561.72 g/mol
LogP2.35
Rot. Bonds17

About [(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate (PubChem CID 25079658) has the molecular formula C30H47N3O7 and a molecular weight of 561.72 g/mol. Its IUPAC name is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate
PubChem CID25079658
Molecular FormulaC30H47N3O7
Molecular Weight561.72 g/mol
Exact Mass561.34
IUPAC Name[(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate
SMILESC=CCCC(=O)NC[C@H](C)OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)C(C)C)N(CCCCCCO)C(=O)[C@@H]13
InChIInChI=1S/C30H47N3O7/c1-6-8-13-23(35)31-19-21(5)39-29(38)24-22-14-15-30(40-22)25(24)27(36)33(17-11-9-10-12-18-34)26(30)28(37)32(16-7-2)20(3)4/h6-7,20-22,24-26,34H,1-2,8-19H2,3-5H3,(H,31,35)/t21-,22-,24+,25+,26-,30+/m0/s1
InChIKeyZWQUZRDCESVWNQ-OAHVKUMVSA-N
XLogP2.35
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.72
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate with MolForge

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Related Compounds

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate
CID 25081864
[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-(6-hydroxyhexyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25092216
[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25088912
[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25090567
[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25081883
[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25092784
[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23983509
[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25093012
[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23815157
[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25081871
[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25092758
[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23899441

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate?
The IUPAC name of [(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate (CID 25079658) is [(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate.
What is the SMILES notation for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate?
The canonical SMILES for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate is C=CCCC(=O)NC[C@H](C)OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)C(C)C)N(CCCCCCO)C(=O)[C@@H]13.
What is the InChIKey of [(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate?
The InChIKey is ZWQUZRDCESVWNQ-OAHVKUMVSA-N. The full InChI is InChI=1S/C30H47N3O7/c1-6-8-13-23(35)31-19-21(5)39-29(38)24-22-14-15-30(40-22)25(24)27(36)33(17-11-9-10-12-18-34)26(30)28(37)32(16-7-2)20(3)4/h6-7,20-22,24-26,34H,1-2,8-19H2,3-5H3,(H,31,35)/t21-,22-,24+,25+,26-,30+/m0/s1.
What are the key properties of [(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate?
[(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate has a molecular weight of 561.72 g/mol, XLogP of 2.35, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(pent-4-enoylamino)propan-2-yl] (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-carboxylate is sourced from PubChem (CID 25079658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).