tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate

C33H45N3O7S — CID 18056600

About tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18056600) has the molecular formula C33H45N3O7S and a molecular weight of 627.80 g/mol. Its IUPAC name is tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18056600
• Molecular Formula: C33H45N3O7S
• Molecular Weight: 627.80 g/mol
• Exact Mass: 627.30
• IUPAC Name: tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate
• SMILES: Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CC2)c1O
• InChI: InChI=1S/C33H45N3O7S/c1-20-12-11-15-23(27(20)37)26(36(22-16-17-22)29(39)25(19-44)35-31(41)43-33(5,6)7)28(38)34-24(30(40)42-32(2,3)4)18-21-13-9-8-10-14-21/h8-15,22,24-26,37,44H,16-19H2,1-7H3,(H,34,38)(H,35,41)
• InChIKey: YXCDTXRGXOAKMP-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 134.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.80
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate (CID 18056600) is tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is Cc1cccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C2CC2)c1O.

What is the InChIKey of tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

The InChIKey is YXCDTXRGXOAKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O7S/c1-20-12-11-15-23(27(20)37)26(36(22-16-17-22)29(39)25(19-44)35-31(41)43-33(5,6)7)28(38)34-24(30(40)42-32(2,3)4)18-21-13-9-8-10-14-21/h8-15,22,24-26,37,44H,16-19H2,1-7H3,(H,34,38)(H,35,41).

What are the key properties of tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 627.80 g/mol, XLogP of 4.63, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[cyclopropyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(2-hydroxy-3-methylphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18056600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).