2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid

C34H38F7N5O7S — CID 90072055

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid (PubChem CID 90072055) has the molecular formula C34H38F7N5O7S and a molecular weight of 793.76 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid
• PubChem CID: 90072055
• Molecular Formula: C34H38F7N5O7S
• Molecular Weight: 793.76 g/mol
• Exact Mass: 793.24
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid
• SMILES: Cc1cccc2c1NC(=O)C(NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)NSCC(NC(=O)OC(C)(C)C)C(=O)O)N=C2c1cccc(F)c1
• InChI: InChI=1S/C34H38F7N5O7S/c1-17-7-5-10-22-24(17)44-29(49)26(43-25(22)18-8-6-9-19(35)15-18)45-27(47)20(11-13-33(36,37)38)21(12-14-34(39,40)41)28(48)46-54-16-23(30(50)51)42-31(52)53-32(2,3)4/h5-10,15,20-21,23,26H,11-14,16H2,1-4H3,(H,42,52)(H,44,49)(H,45,47)(H,46,48)(H,50,51)/t20-,21+,23?,26?/m1/s1
• InChIKey: MIRFTURWBGQUHD-PXNXYMJYSA-N
• XLogP: 6.03
• TPSA: 175.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.76
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid (CID 90072055) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid is Cc1cccc2c1NC(=O)C(NC(=O)[C@H](CCC(F)(F)F)[C@H](CCC(F)(F)F)C(=O)NSCC(NC(=O)OC(C)(C)C)C(=O)O)N=C2c1cccc(F)c1.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid?

The InChIKey is MIRFTURWBGQUHD-PXNXYMJYSA-N. The full InChI is InChI=1S/C34H38F7N5O7S/c1-17-7-5-10-22-24(17)44-29(49)26(43-25(22)18-8-6-9-19(35)15-18)45-27(47)20(11-13-33(36,37)38)21(12-14-34(39,40)41)28(48)46-54-16-23(30(50)51)42-31(52)53-32(2,3)4/h5-10,15,20-21,23,26H,11-14,16H2,1-4H3,(H,42,52)(H,44,49)(H,45,47)(H,46,48)(H,50,51)/t20-,21+,23?,26?/m1/s1.

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid?

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid has a molecular weight of 793.76 g/mol, XLogP of 6.03, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-6,6,6-trifluoro-3-[[5-(3-fluorophenyl)-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(3,3,3-trifluoropropyl)hexanoyl]amino]sulfanylpropanoic acid is sourced from PubChem (CID 90072055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).