tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid

C53H61ClN8O8S — CID 158593841

IUPACtert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid
SMILESCOc1ccc(CN2CCCc3ccc(CCOc4ccc(C[C@H](N)C(=O)OC(C)(C)C)cn4)nc32)cc1.O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)nc1)C(=O)O)c1sccc1Cl
InChIInChI=1S/C30H38N4O4.C23H23ClN4O4S/c1-30(2,3)38-29(35)26(31)18-22-9-14-27(32-19-22)37-17-15-24-11-10-23-6-5-16-34(28(23)33-24)20-21-7-12-25(36-4)13-8-21;24-17-8-11-33-20(17)22(29)28-18(23(30)31)12-14-3-6-19(26-13-14)32-10-7-16-5-4-15-2-1-9-25-21(15)27-16/h7-14,19,26H,5-6,15-18,20,31H2,1-4H3;3-6,8,11,13,18H,1-2,7,9-10,12H2,(H,25,27)(H,28,29)(H,30,31)/t26-;18-/m00/s1
InChIKeyHUTTYCJWJGTWHP-HQDIDJJQSA-N
MW1005.64 g/mol
LogP7.87
Rot. Bonds19

About tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid

tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid (PubChem CID 158593841) has the molecular formula C53H61ClN8O8S and a molecular weight of 1005.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid
PubChem CID158593841
Molecular FormulaC53H61ClN8O8S
Molecular Weight1005.64 g/mol
Exact Mass1004.40
IUPAC Nametert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid
SMILESCOc1ccc(CN2CCCc3ccc(CCOc4ccc(C[C@H](N)C(=O)OC(C)(C)C)cn4)nc32)cc1.O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)nc1)C(=O)O)c1sccc1Cl
InChIInChI=1S/C30H38N4O4.C23H23ClN4O4S/c1-30(2,3)38-29(35)26(31)18-22-9-14-27(32-19-22)37-17-15-24-11-10-23-6-5-16-34(28(23)33-24)20-21-7-12-25(36-4)13-8-21;24-17-8-11-33-20(17)22(29)28-18(23(30)31)12-14-3-6-19(26-13-14)32-10-7-16-5-4-15-2-1-9-25-21(15)27-16/h7-14,19,26H,5-6,15-18,20,31H2,1-4H3;3-6,8,11,13,18H,1-2,7,9-10,12H2,(H,25,27)(H,28,29)(H,30,31)/t26-;18-/m00/s1
InChIKeyHUTTYCJWJGTWHP-HQDIDJJQSA-N
XLogP7.87
TPSA213.24 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.64
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid?
The IUPAC name of tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid (CID 158593841) is tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid?
The canonical SMILES for tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid is COc1ccc(CN2CCCc3ccc(CCOc4ccc(C[C@H](N)C(=O)OC(C)(C)C)cn4)nc32)cc1.O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)nc1)C(=O)O)c1sccc1Cl.
What is the InChIKey of tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid?
The InChIKey is HUTTYCJWJGTWHP-HQDIDJJQSA-N. The full InChI is InChI=1S/C30H38N4O4.C23H23ClN4O4S/c1-30(2,3)38-29(35)26(31)18-22-9-14-27(32-19-22)37-17-15-24-11-10-23-6-5-16-34(28(23)33-24)20-21-7-12-25(36-4)13-8-21;24-17-8-11-33-20(17)22(29)28-18(23(30)31)12-14-3-6-19(26-13-14)32-10-7-16-5-4-15-2-1-9-25-21(15)27-16/h7-14,19,26H,5-6,15-18,20,31H2,1-4H3;3-6,8,11,13,18H,1-2,7,9-10,12H2,(H,25,27)(H,28,29)(H,30,31)/t26-;18-/m00/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid?
tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid has a molecular weight of 1005.64 g/mol, XLogP of 7.87, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-[6-[2-[8-[(4-methoxyphenyl)methyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]ethoxy]-3-pyridinyl]propanoate;(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]-3-[6-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 158593841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).