2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide

C27H34N4O4S — CID 168939979

About 2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide

2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide (PubChem CID 168939979) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
• PubChem CID: 168939979
• Molecular Formula: C27H34N4O4S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.23
• IUPAC Name: 2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
• SMILES: C#CCNC(=O)CNC(=O)CN(C1CCN(C(c2cccc3ccccc23)C2CC2)CC1)S(C)(=O)=O
• InChI: InChI=1S/C27H34N4O4S/c1-3-15-28-25(32)18-29-26(33)19-31(36(2,34)35)22-13-16-30(17-14-22)27(21-11-12-21)24-10-6-8-20-7-4-5-9-23(20)24/h1,4-10,21-22,27H,11-19H2,2H3,(H,28,32)(H,29,33)
• InChIKey: DKUDDLMOYHTIMC-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide?

The IUPAC name of 2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide (CID 168939979) is 2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide.

What is the SMILES notation for 2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide?

The canonical SMILES for 2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide is C#CCNC(=O)CNC(=O)CN(C1CCN(C(c2cccc3ccccc23)C2CC2)CC1)S(C)(=O)=O.

What is the InChIKey of 2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide?

The InChIKey is DKUDDLMOYHTIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-3-15-28-25(32)18-29-26(33)19-31(36(2,34)35)22-13-16-30(17-14-22)27(21-11-12-21)24-10-6-8-20-7-4-5-9-23(20)24/h1,4-10,21-22,27H,11-19H2,2H3,(H,28,32)(H,29,33).

What are the key properties of 2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide?

2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide has a molecular weight of 510.66 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 168939979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).