[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C38H45BrN6O7 — CID 23756760

About [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23756760) has the molecular formula C38H45BrN6O7 and a molecular weight of 777.72 g/mol. Its IUPAC name is [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23756760
• Molecular Formula: C38H45BrN6O7
• Molecular Weight: 777.72 g/mol
• Exact Mass: 776.25
• IUPAC Name: [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-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]2O[C@@]3(CC2Br)[C@@H]1C(=O)N([C@H](C)CO)[C@@H]3C(=O)N(CC=C)Cn1nnc2ccccc21)c1ccccc1
• InChI: InChI=1S/C38H45BrN6O7/c1-6-8-18-29(47)42(5)24(4)32(25-14-10-9-11-15-25)51-37(50)30-31-35(48)45(23(3)21-46)34(38(31)20-26(39)33(30)52-38)36(49)43(19-7-2)22-44-28-17-13-12-16-27(28)40-41-44/h6-7,9-17,23-24,26,30-34,46H,1-2,8,18-22H2,3-5H3/t23-,24+,26?,30-,31+,32-,33-,34-,38+/m1/s1
• InChIKey: VDTDXWVQEFJKHQ-IMISGZGJSA-N
• XLogP: 3.63
• TPSA: 147.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	777.72
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23756760) is [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-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]2O[C@@]3(CC2Br)[C@@H]1C(=O)N([C@H](C)CO)[C@@H]3C(=O)N(CC=C)Cn1nnc2ccccc21)c1ccccc1.

What is the InChIKey of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is VDTDXWVQEFJKHQ-IMISGZGJSA-N. The full InChI is InChI=1S/C38H45BrN6O7/c1-6-8-18-29(47)42(5)24(4)32(25-14-10-9-11-15-25)51-37(50)30-31-35(48)45(23(3)21-46)34(38(31)20-26(39)33(30)52-38)36(49)43(19-7-2)22-44-28-17-13-12-16-27(28)40-41-44/h6-7,9-17,23-24,26,30-34,46H,1-2,8,18-22H2,3-5H3/t23-,24+,26?,30-,31+,32-,33-,34-,38+/m1/s1.

What are the key properties of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 777.72 g/mol, XLogP of 3.63, 15 rotatable bonds, 1 hydrogen bond donors, and 10 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,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23756760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).