(2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide

C30H40ClN9O8S — CID 89404858

IUPAC(2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2NCC3(CCN(C(=O)c4ccccc4)CC3)N2)nc1Cl.O=C(CCN=S(=O)=O)OCC(=O)OC1CCCCC1
InChIInChI=1S/C19H23ClN8O2.C11H17NO6S/c20-13-15(22)25-14(21)12(24-13)16(29)26-18-23-10-19(27-18)6-8-28(9-7-19)17(30)11-4-2-1-3-5-11;13-10(6-7-12-19(15)16)17-8-11(14)18-9-4-2-1-3-5-9/h1-5,18,23,27H,6-10H2,(H,26,29)(H4,21,22,25);9H,1-8H2
InChIKeySWNNRBFSUHAPIE-UHFFFAOYSA-N
MW722.22 g/mol
LogP1.03
Rot. Bonds9

About (2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide

(2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide (PubChem CID 89404858) has the molecular formula C30H40ClN9O8S and a molecular weight of 722.22 g/mol. Its IUPAC name is (2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name(2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide
PubChem CID89404858
Molecular FormulaC30H40ClN9O8S
Molecular Weight722.22 g/mol
Exact Mass721.24
IUPAC Name(2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2NCC3(CCN(C(=O)c4ccccc4)CC3)N2)nc1Cl.O=C(CCN=S(=O)=O)OCC(=O)OC1CCCCC1
InChIInChI=1S/C19H23ClN8O2.C11H17NO6S/c20-13-15(22)25-14(21)12(24-13)16(29)26-18-23-10-19(27-18)6-8-28(9-7-19)17(30)11-4-2-1-3-5-11;13-10(6-7-12-19(15)16)17-8-11(14)18-9-4-2-1-3-5-9/h1-5,18,23,27H,6-10H2,(H,26,29)(H4,21,22,25);9H,1-8H2
InChIKeySWNNRBFSUHAPIE-UHFFFAOYSA-N
XLogP1.03
TPSA250.39 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.22
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide?
The IUPAC name of (2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide (CID 89404858) is (2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for (2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide?
The canonical SMILES for (2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2NCC3(CCN(C(=O)c4ccccc4)CC3)N2)nc1Cl.O=C(CCN=S(=O)=O)OCC(=O)OC1CCCCC1.
What is the InChIKey of (2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide?
The InChIKey is SWNNRBFSUHAPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN8O2.C11H17NO6S/c20-13-15(22)25-14(21)12(24-13)16(29)26-18-23-10-19(27-18)6-8-28(9-7-19)17(30)11-4-2-1-3-5-11;13-10(6-7-12-19(15)16)17-8-11(14)18-9-4-2-1-3-5-9/h1-5,18,23,27H,6-10H2,(H,26,29)(H4,21,22,25);9H,1-8H2.
What are the key properties of (2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide?
(2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide has a molecular weight of 722.22 g/mol, XLogP of 1.03, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyloxy-2-oxoethyl) 3-(sulfonylamino)propanoate;3,5-diamino-N-(8-benzoyl-1,3,8-triazaspiro[4.5]decan-2-yl)-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 89404858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).