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

C27H34N4O4S — CID 168939979

IUPAC2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNC(=O)CN(C1CCN(C(c2cccc3ccccc23)C2CC2)CC1)S(C)(=O)=O
InChIInChI=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)
InChIKeyDKUDDLMOYHTIMC-UHFFFAOYSA-N
MW510.66 g/mol
LogP1.88
Rot. Bonds10

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 Name2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
PubChem CID168939979
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Name2-[[2-[[1-[cyclopropyl(naphthalen-1-yl)methyl]piperidin-4-yl]-methylsulfonylamino]acetyl]amino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CNC(=O)CN(C1CCN(C(c2cccc3ccccc23)C2CC2)CC1)S(C)(=O)=O
InChIInChI=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)
InChIKeyDKUDDLMOYHTIMC-UHFFFAOYSA-N
XLogP1.88
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).