(2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid

C32H37N7O4S — CID 91256349

IUPAC(2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid
SMILESCCc1nc(NC[C@H](NS(=O)(=O)c2cccc3ccccc23)C(=O)O)cc(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C32H37N7O4S/c1-2-28-36-29(34-20-26(32(40)41)38-44(42,43)27-11-5-8-21-7-3-4-10-24(21)27)19-30(37-28)39-17-14-22(15-18-39)25-13-12-23-9-6-16-33-31(23)35-25/h3-5,7-8,10-13,19,22,26,38H,2,6,9,14-18,20H2,1H3,(H,33,35)(H,40,41)(H,34,36,37)/t26-/m0/s1
InChIKeyCVFRPGUCDNTLLW-SANMLTNESA-N
MW615.76 g/mol
LogP4.17
Rot. Bonds10

About (2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid

(2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid (PubChem CID 91256349) has the molecular formula C32H37N7O4S and a molecular weight of 615.76 g/mol. Its IUPAC name is (2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid
PubChem CID91256349
Molecular FormulaC32H37N7O4S
Molecular Weight615.76 g/mol
Exact Mass615.26
IUPAC Name(2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid
SMILESCCc1nc(NC[C@H](NS(=O)(=O)c2cccc3ccccc23)C(=O)O)cc(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C32H37N7O4S/c1-2-28-36-29(34-20-26(32(40)41)38-44(42,43)27-11-5-8-21-7-3-4-10-24(21)27)19-30(37-28)39-17-14-22(15-18-39)25-13-12-23-9-6-16-33-31(23)35-25/h3-5,7-8,10-13,19,22,26,38H,2,6,9,14-18,20H2,1H3,(H,33,35)(H,40,41)(H,34,36,37)/t26-/m0/s1
InChIKeyCVFRPGUCDNTLLW-SANMLTNESA-N
XLogP4.17
TPSA149.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.76
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid (CID 91256349) is (2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid is CCc1nc(NC[C@H](NS(=O)(=O)c2cccc3ccccc23)C(=O)O)cc(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.
What is the InChIKey of (2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid?
The InChIKey is CVFRPGUCDNTLLW-SANMLTNESA-N. The full InChI is InChI=1S/C32H37N7O4S/c1-2-28-36-29(34-20-26(32(40)41)38-44(42,43)27-11-5-8-21-7-3-4-10-24(21)27)19-30(37-28)39-17-14-22(15-18-39)25-13-12-23-9-6-16-33-31(23)35-25/h3-5,7-8,10-13,19,22,26,38H,2,6,9,14-18,20H2,1H3,(H,33,35)(H,40,41)(H,34,36,37)/t26-/m0/s1.
What are the key properties of (2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid?
(2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid has a molecular weight of 615.76 g/mol, XLogP of 4.17, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(naphthalen-1-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 91256349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).