[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C29H45N3O7 — CID 25090299

IUPAC[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(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]2C(=O)N([C@H](C)CO)[C@H](C(=O)N(CC=C)CCCCC)[C@]23CC[C@H]1O3
InChIInChI=1S/C29H45N3O7/c1-6-9-11-16-31(15-8-3)27(36)25-29-14-13-21(39-29)23(24(29)26(35)32(25)19(4)18-33)28(37)38-20(5)17-30-22(34)12-10-7-2/h7-8,19-21,23-25,33H,2-3,6,9-18H2,1,4-5H3,(H,30,34)/t19-,20-,21-,23+,24+,25-,29+/m1/s1
InChIKeyYNYIYAXHQAEKHN-OVWWYYMNSA-N
MW547.69 g/mol
LogP1.96
Rot. Bonds16

About [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25090299) has the molecular formula C29H45N3O7 and a molecular weight of 547.69 g/mol. Its IUPAC name is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID25090299
Molecular FormulaC29H45N3O7
Molecular Weight547.69 g/mol
Exact Mass547.33
IUPAC Name[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(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]2C(=O)N([C@H](C)CO)[C@H](C(=O)N(CC=C)CCCCC)[C@]23CC[C@H]1O3
InChIInChI=1S/C29H45N3O7/c1-6-9-11-16-31(15-8-3)27(36)25-29-14-13-21(39-29)23(24(29)26(35)32(25)19(4)18-33)28(37)38-20(5)17-30-22(34)12-10-7-2/h7-8,19-21,23-25,33H,2-3,6,9-18H2,1,4-5H3,(H,30,34)/t19-,20-,21-,23+,24+,25-,29+/m1/s1
InChIKeyYNYIYAXHQAEKHN-OVWWYYMNSA-N
XLogP1.96
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 51.96
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 [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25082301
[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-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-carboxylate
CID 25093009
[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25077027
[(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
[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25084427
[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23899559
[(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] (1R,2R,5S,6S,7S)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25092756
[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25091333
[(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
but-3-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25075131
[(2S)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25085634

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25090299) is [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(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]2C(=O)N([C@H](C)CO)[C@H](C(=O)N(CC=C)CCCCC)[C@]23CC[C@H]1O3.
What is the InChIKey of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is YNYIYAXHQAEKHN-OVWWYYMNSA-N. The full InChI is InChI=1S/C29H45N3O7/c1-6-9-11-16-31(15-8-3)27(36)25-29-14-13-21(39-29)23(24(29)26(35)32(25)19(4)18-33)28(37)38-20(5)17-30-22(34)12-10-7-2/h7-8,19-21,23-25,33H,2-3,6,9-18H2,1,4-5H3,(H,30,34)/t19-,20-,21-,23+,24+,25-,29+/m1/s1.
What are the key properties of [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 547.69 g/mol, XLogP of 1.96, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25090299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).