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

C42H46N6O7 — CID 23927812

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

[(2S)-2-[[(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23927812) has the molecular formula C42H46N6O7 and a molecular weight of 746.87 g/mol. Its IUPAC name is [(2S)-2-[[(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• PubChem CID: 23927812
• Molecular Formula: C42H46N6O7
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.34
• IUPAC Name: [(2S)-2-[[(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• SMILES: C=CCCC(=O)OC[C@@H](NC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)[C@H](C(=O)N(CC=C)Cn3nnc4ccccc43)[C@]23CC[C@H]1O3)c1ccccc1
• InChI: InChI=1S/C42H46N6O7/c1-3-5-20-35(50)54-26-32(29-16-10-7-11-17-29)43-39(51)36-34-21-22-42(55-34)37(36)40(52)48(30(25-49)24-28-14-8-6-9-15-28)38(42)41(53)46(23-4-2)27-47-33-19-13-12-18-31(33)44-45-47/h3-4,6-19,30,32,34,36-38,49H,1-2,5,20-27H2,(H,43,51)/t30-,32-,34-,36+,37+,38-,42+/m1/s1
• InChIKey: LHTVSYGWORDGLF-QZNDEQBZSA-N
• XLogP: 3.75
• TPSA: 156.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The IUPAC name of [(2S)-2-[[(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23927812) is [(2S)-2-[[(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 [(2S)-2-[[(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The canonical SMILES for [(2S)-2-[[(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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([C@@H](CO)Cc3ccccc3)[C@H](C(=O)N(CC=C)Cn3nnc4ccccc43)[C@]23CC[C@H]1O3)c1ccccc1.

What is the InChIKey of [(2S)-2-[[(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The InChIKey is LHTVSYGWORDGLF-QZNDEQBZSA-N. The full InChI is InChI=1S/C42H46N6O7/c1-3-5-20-35(50)54-26-32(29-16-10-7-11-17-29)43-39(51)36-34-21-22-42(55-34)37(36)40(52)48(30(25-49)24-28-14-8-6-9-15-28)38(42)41(53)46(23-4-2)27-47-33-19-13-12-18-31(33)44-45-47/h3-4,6-19,30,32,34,36-38,49H,1-2,5,20-27H2,(H,43,51)/t30-,32-,34-,36+,37+,38-,42+/m1/s1.

What are the key properties of [(2S)-2-[[(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

[(2S)-2-[[(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 746.87 g/mol, XLogP of 3.75, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23927812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).