tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C30H29N3O4S — CID 18055666

About tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18055666) has the molecular formula C30H29N3O4S and a molecular weight of 527.65 g/mol. Its IUPAC name is tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• PubChem CID: 18055666
• Molecular Formula: C30H29N3O4S
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.19
• IUPAC Name: tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C#C)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C30H29N3O4S/c1-6-20-12-14-22(15-13-20)26(27(34)31-24-17-16-21-10-8-9-11-23(21)18-24)33(7-2)28(35)25(19-38)32-29(36)37-30(3,4)5/h1-2,8-18,25-26,38H,19H2,3-5H3,(H,31,34)(H,32,36)
• InChIKey: FMWPAIBEDKCZLD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 87.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18055666) is tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C#C)C(=O)C(CS)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

The InChIKey is FMWPAIBEDKCZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4S/c1-6-20-12-14-22(15-13-20)26(27(34)31-24-17-16-21-10-8-9-11-23(21)18-24)33(7-2)28(35)25(19-38)32-29(36)37-30(3,4)5/h1-2,8-18,25-26,38H,19H2,3-5H3,(H,31,34)(H,32,36).

What are the key properties of tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 527.65 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18055666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).