[(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

C31H48N4O8 — CID 25085634

About [(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

[(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 (PubChem CID 25085634) has the molecular formula C31H48N4O8 and a molecular weight of 604.75 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 25085634
• Molecular Formula: C31H48N4O8
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.35
• IUPAC Name: [(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
• SMILES: C=CCCC(=O)NC[C@H](C)OC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CC)CO)[C@H](C(=O)N(CC=C)CCN3CCOCC3)[C@]23CC[C@H]1O3
• InChI: InChI=1S/C31H48N4O8/c1-5-8-9-24(37)32-19-21(4)42-30(40)25-23-10-11-31(43-23)26(25)28(38)35(22(7-3)20-36)27(31)29(39)34(12-6-2)14-13-33-15-17-41-18-16-33/h5-6,21-23,25-27,36H,1-2,7-20H2,3-4H3,(H,32,37)/t21-,22-,23+,25-,26-,27+,31-/m0/s1
• InChIKey: MTEFXGMXKKQNMT-KMVWFXPSSA-N
• XLogP: 0.49
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C=CCCC(=O)NC[C@H](C)OC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CC)CO)[C@H](C(=O)N(CC=C)CCN3CCOCC3)[C@]23CC[C@H]1O3.

What is the InChIKey of [(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?

The InChIKey is MTEFXGMXKKQNMT-KMVWFXPSSA-N. The full InChI is InChI=1S/C31H48N4O8/c1-5-8-9-24(37)32-19-21(4)42-30(40)25-23-10-11-31(43-23)26(25)28(38)35(22(7-3)20-36)27(31)29(39)34(12-6-2)14-13-33-15-17-41-18-16-33/h5-6,21-23,25-27,36H,1-2,7-20H2,3-4H3,(H,32,37)/t21-,22-,23+,25-,26-,27+,31-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 604.75 g/mol, XLogP of 0.49, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 25085634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).