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

C31H38N8O5 — CID 59593243

IUPAC(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid
SMILESCCc1c(NC[C@H](NC(=O)Nc2cccc(C(=O)OC)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C31H38N8O5/c1-3-23-27(33-17-25(29(40)41)38-31(43)36-22-8-4-6-21(16-22)30(42)44-2)34-18-35-28(23)39-14-11-19(12-15-39)24-10-9-20-7-5-13-32-26(20)37-24/h4,6,8-10,16,18-19,25H,3,5,7,11-15,17H2,1-2H3,(H,32,37)(H,40,41)(H,33,34,35)(H2,36,38,43)/t25-/m0/s1
InChIKeyRTCQGXUAYCBXIV-VWLOTQADSA-N
MW602.70 g/mol
LogP3.65
Rot. Bonds10

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

(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid (PubChem CID 59593243) has the molecular formula C31H38N8O5 and a molecular weight of 602.70 g/mol. Its IUPAC name is (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid
PubChem CID59593243
Molecular FormulaC31H38N8O5
Molecular Weight602.70 g/mol
Exact Mass602.30
IUPAC Name(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid
SMILESCCc1c(NC[C@H](NC(=O)Nc2cccc(C(=O)OC)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
InChIInChI=1S/C31H38N8O5/c1-3-23-27(33-17-25(29(40)41)38-31(43)36-22-8-4-6-21(16-22)30(42)44-2)34-18-35-28(23)39-14-11-19(12-15-39)24-10-9-20-7-5-13-32-26(20)37-24/h4,6,8-10,16,18-19,25H,3,5,7,11-15,17H2,1-2H3,(H,32,37)(H,40,41)(H,33,34,35)(H2,36,38,43)/t25-/m0/s1
InChIKeyRTCQGXUAYCBXIV-VWLOTQADSA-N
XLogP3.65
TPSA170.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.70
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid (CID 59593243) is (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid is CCc1c(NC[C@H](NC(=O)Nc2cccc(C(=O)OC)c2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.
What is the InChIKey of (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid?
The InChIKey is RTCQGXUAYCBXIV-VWLOTQADSA-N. The full InChI is InChI=1S/C31H38N8O5/c1-3-23-27(33-17-25(29(40)41)38-31(43)36-22-8-4-6-21(16-22)30(42)44-2)34-18-35-28(23)39-14-11-19(12-15-39)24-10-9-20-7-5-13-32-26(20)37-24/h4,6,8-10,16,18-19,25H,3,5,7,11-15,17H2,1-2H3,(H,32,37)(H,40,41)(H,33,34,35)(H2,36,38,43)/t25-/m0/s1.
What are the key properties of (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid?
(2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid has a molecular weight of 602.70 g/mol, XLogP of 3.65, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxycarbonylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 59593243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).