(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid

C27H37N7O6 — CID 53340655

IUPAC(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid
SMILESCOC(=O)CCOC(=O)N[C@@H](CNc1nc(C)nc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1C)C(=O)O
InChIInChI=1S/C27H37N7O6/c1-16-23(29-15-21(26(36)37)33-27(38)40-14-10-22(35)39-3)30-17(2)31-25(16)34-12-8-18(9-13-34)20-7-6-19-5-4-11-28-24(19)32-20/h6-7,18,21H,4-5,8-15H2,1-3H3,(H,28,32)(H,33,38)(H,36,37)(H,29,30,31)/t21-/m0/s1
InChIKeyUZELYUIXHYGKLA-NRFANRHFSA-N
MW555.64 g/mol
LogP2.38
Rot. Bonds10

About (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid

(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid (PubChem CID 53340655) has the molecular formula C27H37N7O6 and a molecular weight of 555.64 g/mol. Its IUPAC name is (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid
PubChem CID53340655
Molecular FormulaC27H37N7O6
Molecular Weight555.64 g/mol
Exact Mass555.28
IUPAC Name(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid
SMILESCOC(=O)CCOC(=O)N[C@@H](CNc1nc(C)nc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1C)C(=O)O
InChIInChI=1S/C27H37N7O6/c1-16-23(29-15-21(26(36)37)33-27(38)40-14-10-22(35)39-3)30-17(2)31-25(16)34-12-8-18(9-13-34)20-7-6-19-5-4-11-28-24(19)32-20/h6-7,18,21H,4-5,8-15H2,1-3H3,(H,28,32)(H,33,38)(H,36,37)(H,29,30,31)/t21-/m0/s1
InChIKeyUZELYUIXHYGKLA-NRFANRHFSA-N
XLogP2.38
TPSA167.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(cyclopropylmethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 59550763
tert-butyl (2S)-2-(2-cyclohexylethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate
CID 59593206
tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;fluoroform;formic acid;2,2,2-trifluoroacetic acid
CID 159136948
tert-butyl (2S)-2-[(2-bromophenyl)methoxycarbonylamino]-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoate
CID 59593227
(2S)-4-(1-adamantylmethoxy)-2-[[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxobutanoic acid
CID 58149628
2-amino-3-[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 67397225
(2S)-2-[[[2-ethyl-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-phenylmethoxybutanoic acid
CID 58371823
2-(phenylmethoxycarbonylamino)-3-[[5-propyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 67326809
(2S)-2-[[[2-methoxy-5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-oxo-4-phenylmethoxybutanoic acid
CID 58371820
ethyl (2S)-3-[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoate;dihydrochloride
CID 131727600
tert-butyl (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(1-ethoxy-1-oxopropan-2-yl)oxycarbonylamino]propanoate;(2S)-2-(1-carboxyethoxycarbonylamino)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 160891948
(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-phenylpropanoylamino)propanoic acid
CID 59550785

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid (CID 53340655) is (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid is COC(=O)CCOC(=O)N[C@@H](CNc1nc(C)nc(N2CCC(c3ccc4c(n3)NCCC4)CC2)c1C)C(=O)O.
What is the InChIKey of (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid?
The InChIKey is UZELYUIXHYGKLA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H37N7O6/c1-16-23(29-15-21(26(36)37)33-27(38)40-14-10-22(35)39-3)30-17(2)31-25(16)34-12-8-18(9-13-34)20-7-6-19-5-4-11-28-24(19)32-20/h6-7,18,21H,4-5,8-15H2,1-3H3,(H,28,32)(H,33,38)(H,36,37)(H,29,30,31)/t21-/m0/s1.
What are the key properties of (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid?
(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid has a molecular weight of 555.64 g/mol, XLogP of 2.38, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(3-methoxy-3-oxopropoxy)carbonylamino]propanoic acid is sourced from PubChem (CID 53340655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).