tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate

C34H45N3O6S — CID 18057380

About tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18057380) has the molecular formula C34H45N3O6S and a molecular weight of 623.82 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18057380
• Molecular Formula: C34H45N3O6S
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.30
• IUPAC Name: tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)C)cc1
• InChI: InChI=1S/C34H45N3O6S/c1-10-23-16-18-25(19-17-23)28(37(22(2)3)30(39)27(21-44)36-32(41)43-34(7,8)9)29(38)35-26(31(40)42-33(4,5)6)20-24-14-12-11-13-15-24/h1,11-19,22,26-28,44H,20-21H2,2-9H3,(H,35,38)(H,36,41)
• InChIKey: FMVYOYXFUFKPNB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate (CID 18057380) is tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate is C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)C)cc1.

What is the InChIKey of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is FMVYOYXFUFKPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O6S/c1-10-23-16-18-25(19-17-23)28(37(22(2)3)30(39)27(21-44)36-32(41)43-34(7,8)9)29(38)35-26(31(40)42-33(4,5)6)20-24-14-12-11-13-15-24/h1,11-19,22,26-28,44H,20-21H2,2-9H3,(H,35,38)(H,36,41).

What are the key properties of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 623.82 g/mol, XLogP of 4.84, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]-propan-2-ylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18057380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).