[2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate

C54H82N12O6 — CID 156690251

IUPAC[2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(C)cn1)C(=O)OCC(C)(C)OC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)C[C@@H](C)OC)Nc1ncc(C)cn1
InChIInChI=1S/C54H82N12O6/c1-38-31-57-52(58-32-38)63-46(23-29-65(35-40(3)69-7)27-11-9-17-44-21-19-42-15-13-25-55-48(42)61-44)50(67)71-37-54(5,6)72-51(68)47(64-53-59-33-39(2)34-60-53)24-30-66(36-41(4)70-8)28-12-10-18-45-22-20-43-16-14-26-56-49(43)62-45/h19-22,31-34,40-41,46-47H,9-18,23-30,35-37H2,1-8H3,(H,55,61)(H,56,62)(H,57,58,63)(H,59,60,64)/t40-,41-,46+,47+/m1/s1
InChIKeyLMJSTKKHAQTJRI-YQHZIIIDSA-N
MW995.33 g/mol
LogP7.02
Rot. Bonds31

About [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate

[2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate (PubChem CID 156690251) has the molecular formula C54H82N12O6 and a molecular weight of 995.33 g/mol. Its IUPAC name is [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate.

Molecular Properties

Compound Name[2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate
PubChem CID156690251
Molecular FormulaC54H82N12O6
Molecular Weight995.33 g/mol
Exact Mass994.65
IUPAC Name[2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate
SMILESCO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(C)cn1)C(=O)OCC(C)(C)OC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)C[C@@H](C)OC)Nc1ncc(C)cn1
InChIInChI=1S/C54H82N12O6/c1-38-31-57-52(58-32-38)63-46(23-29-65(35-40(3)69-7)27-11-9-17-44-21-19-42-15-13-25-55-48(42)61-44)50(67)71-37-54(5,6)72-51(68)47(64-53-59-33-39(2)34-60-53)24-30-66(36-41(4)70-8)28-12-10-18-45-22-20-43-16-14-26-56-49(43)62-45/h19-22,31-34,40-41,46-47H,9-18,23-30,35-37H2,1-8H3,(H,55,61)(H,56,62)(H,57,58,63)(H,59,60,64)/t40-,41-,46+,47+/m1/s1
InChIKeyLMJSTKKHAQTJRI-YQHZIIIDSA-N
XLogP7.02
TPSA203.00 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.33
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate with MolForge

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Related Compounds

Bexotegras
CID 135390719
(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463293
(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]butanoic acid
CID 139463566
(2S)-2-[(7-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
CID 139464179
(2R,6S)-2,6-dimethyl-4-(4-morpholin-4-yl-7-pyridin-4-ylpyrido[2,3-d]pyrimidin-2-yl)morpholine
CID 46882230
1-[7-(6-amino-3-pyridinyl)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 25000735
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]pyridin-2-amine
CID 25262477
(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-pyridin-4-ylpyrido[2,3-d]pyrimidin-4-yl]morpholine
CID 57441870
(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl]morpholine
CID 57441886
(2S,6R)-2,6-dimethyl-4-[4-[(3S)-3-methylmorpholin-4-yl]-7-pyridin-4-ylpyrido[2,3-d]pyrimidin-2-yl]morpholine
CID 57441893
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-methylpyridin-2-amine
CID 57441911
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N,N-dimethylpyridin-2-amine
CID 57441912

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate?
The IUPAC name of [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate (CID 156690251) is [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate.
What is the SMILES notation for [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate?
The canonical SMILES for [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate is CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncc(C)cn1)C(=O)OCC(C)(C)OC(=O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)C[C@@H](C)OC)Nc1ncc(C)cn1.
What is the InChIKey of [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate?
The InChIKey is LMJSTKKHAQTJRI-YQHZIIIDSA-N. The full InChI is InChI=1S/C54H82N12O6/c1-38-31-57-52(58-32-38)63-46(23-29-65(35-40(3)69-7)27-11-9-17-44-21-19-42-15-13-25-55-48(42)61-44)50(67)71-37-54(5,6)72-51(68)47(64-53-59-33-39(2)34-60-53)24-30-66(36-41(4)70-8)28-12-10-18-45-22-20-43-16-14-26-56-49(43)62-45/h19-22,31-34,40-41,46-47H,9-18,23-30,35-37H2,1-8H3,(H,55,61)(H,56,62)(H,57,58,63)(H,59,60,64)/t40-,41-,46+,47+/m1/s1.
What are the key properties of [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate?
[2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate has a molecular weight of 995.33 g/mol, XLogP of 7.02, 31 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoyl]oxy-2-methylpropyl] (2S)-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoate is sourced from PubChem (CID 156690251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).