[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C41H47N3O7 — CID 23756756

About [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23756756) has the molecular formula C41H47N3O7 and a molecular weight of 693.84 g/mol. Its IUPAC name is [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23756756
• Molecular Formula: C41H47N3O7
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.34
• IUPAC Name: [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)N(C)[C@@H](C)[C@@H](OC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)[C@H](C(=O)N(CC=C)c3ccc4ccccc4c3)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C41H47N3O7/c1-6-8-18-33(46)42(5)27(4)36(29-15-10-9-11-16-29)50-40(49)34-32-21-22-41(51-32)35(34)38(47)44(26(3)25-45)37(41)39(48)43(23-7-2)31-20-19-28-14-12-13-17-30(28)24-31/h6-7,9-17,19-20,24,26-27,32,34-37,45H,1-2,8,18,21-23,25H2,3-5H3/t26-,27+,32-,34+,35+,36-,37-,41+/m1/s1
• InChIKey: NXKLPHTULCXNIP-CPFYTPGISA-N
• XLogP: 5.21
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23756756) is [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)N(C)[C@@H](C)[C@@H](OC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)[C@H](C(=O)N(CC=C)c3ccc4ccccc4c3)[C@]23CC[C@H]1O3)c1ccccc1.

What is the InChIKey of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is NXKLPHTULCXNIP-CPFYTPGISA-N. The full InChI is InChI=1S/C41H47N3O7/c1-6-8-18-33(46)42(5)27(4)36(29-15-10-9-11-16-29)50-40(49)34-32-21-22-41(51-32)35(34)38(47)44(26(3)25-45)37(41)39(48)43(23-7-2)31-20-19-28-14-12-13-17-30(28)24-31/h6-7,9-17,19-20,24,26-27,32,34-37,45H,1-2,8,18,21-23,25H2,3-5H3/t26-,27+,32-,34+,35+,36-,37-,41+/m1/s1.

What are the key properties of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 693.84 g/mol, XLogP of 5.21, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23756756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).