tert-butyl (2S)-2-[(2-chlorophenyl)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

C34H44ClN7O4 — CID 59593237

IUPACtert-butyl (2S)-2-[(2-chlorophenyl)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
SMILESCc1nc(NC[C@H](NC(=O)OCc2ccccc2Cl)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C34H44ClN7O4/c1-21-29(37-19-28(32(43)46-34(3,4)5)41-33(44)45-20-25-9-6-7-11-26(25)35)38-22(2)39-31(21)42-17-14-23(15-18-42)27-13-12-24-10-8-16-36-30(24)40-27/h6-7,9,11-13,23,28H,8,10,14-20H2,1-5H3,(H,36,40)(H,41,44)(H,37,38,39)/t28-/m0/s1
InChIKeyGCJNOJPHZNDAQU-NDEPHWFRSA-N
MW650.22 g/mol
LogP5.93
Rot. Bonds9

About tert-butyl (2S)-2-[(2-chlorophenyl)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

tert-butyl (2S)-2-[(2-chlorophenyl)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 (PubChem CID 59593237) has the molecular formula C34H44ClN7O4 and a molecular weight of 650.22 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-chlorophenyl)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.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-chlorophenyl)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
PubChem CID59593237
Molecular FormulaC34H44ClN7O4
Molecular Weight650.22 g/mol
Exact Mass649.31
IUPAC Nametert-butyl (2S)-2-[(2-chlorophenyl)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
SMILESCc1nc(NC[C@H](NC(=O)OCc2ccccc2Cl)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1
InChIInChI=1S/C34H44ClN7O4/c1-21-29(37-19-28(32(43)46-34(3,4)5)41-33(44)45-20-25-9-6-7-11-26(25)35)38-22(2)39-31(21)42-17-14-23(15-18-42)27-13-12-24-10-8-16-36-30(24)40-27/h6-7,9,11-13,23,28H,8,10,14-20H2,1-5H3,(H,36,40)(H,41,44)(H,37,38,39)/t28-/m0/s1
InChIKeyGCJNOJPHZNDAQU-NDEPHWFRSA-N
XLogP5.93
TPSA130.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.22
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S)-2-[(2-chlorophenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-chlorophenyl)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?
The IUPAC name of tert-butyl (2S)-2-[(2-chlorophenyl)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 59593237) is tert-butyl (2S)-2-[(2-chlorophenyl)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.
What is the SMILES notation for tert-butyl (2S)-2-[(2-chlorophenyl)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?
The canonical SMILES for tert-butyl (2S)-2-[(2-chlorophenyl)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 is Cc1nc(NC[C@H](NC(=O)OCc2ccccc2Cl)C(=O)OC(C)(C)C)c(C)c(N2CCC(c3ccc4c(n3)NCCC4)CC2)n1.
What is the InChIKey of tert-butyl (2S)-2-[(2-chlorophenyl)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?
The InChIKey is GCJNOJPHZNDAQU-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H44ClN7O4/c1-21-29(37-19-28(32(43)46-34(3,4)5)41-33(44)45-20-25-9-6-7-11-26(25)35)38-22(2)39-31(21)42-17-14-23(15-18-42)27-13-12-24-10-8-16-36-30(24)40-27/h6-7,9,11-13,23,28H,8,10,14-20H2,1-5H3,(H,36,40)(H,41,44)(H,37,38,39)/t28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-chlorophenyl)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?
tert-butyl (2S)-2-[(2-chlorophenyl)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 has a molecular weight of 650.22 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-chlorophenyl)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 is sourced from PubChem (CID 59593237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).