methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate

C44H52N6O8 — CID 139375251

IUPACmethyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1Cc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCCC[C@H]5C(=O)OC)cn4)c3C)c2C)cc1OC
InChIInChI=1S/C44H52N6O8/c1-27-31(13-11-15-33(27)47-41(51)35-21-39(55-3)29(23-45-35)25-49-19-9-7-17-37(49)43(53)57-5)32-14-12-16-34(28(32)2)48-42(52)36-22-40(56-4)30(24-46-36)26-50-20-10-8-18-38(50)44(54)58-6/h11-16,21-24,37-38H,7-10,17-20,25-26H2,1-6H3,(H,47,51)(H,48,52)/t37-,38-/m0/s1
InChIKeyNAJGFDKOZQWHGF-UWXQCODUSA-N
MW792.93 g/mol
LogP6.34
Rot. Bonds13

About methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate

methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate (PubChem CID 139375251) has the molecular formula C44H52N6O8 and a molecular weight of 792.93 g/mol. Its IUPAC name is methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate
PubChem CID139375251
Molecular FormulaC44H52N6O8
Molecular Weight792.93 g/mol
Exact Mass792.38
IUPAC Namemethyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1Cc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCCC[C@H]5C(=O)OC)cn4)c3C)c2C)cc1OC
InChIInChI=1S/C44H52N6O8/c1-27-31(13-11-15-33(27)47-41(51)35-21-39(55-3)29(23-45-35)25-49-19-9-7-17-37(49)43(53)57-5)32-14-12-16-34(28(32)2)48-42(52)36-22-40(56-4)30(24-46-36)26-50-20-10-8-18-38(50)44(54)58-6/h11-16,21-24,37-38H,7-10,17-20,25-26H2,1-6H3,(H,47,51)(H,48,52)/t37-,38-/m0/s1
InChIKeyNAJGFDKOZQWHGF-UWXQCODUSA-N
XLogP6.34
TPSA161.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.93
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate (CID 139375251) is methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1Cc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(OC)c(CN5CCCC[C@H]5C(=O)OC)cn4)c3C)c2C)cc1OC.
What is the InChIKey of methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate?
The InChIKey is NAJGFDKOZQWHGF-UWXQCODUSA-N. The full InChI is InChI=1S/C44H52N6O8/c1-27-31(13-11-15-33(27)47-41(51)35-21-39(55-3)29(23-45-35)25-49-19-9-7-17-37(49)43(53)57-5)32-14-12-16-34(28(32)2)48-42(52)36-22-40(56-4)30(24-46-36)26-50-20-10-8-18-38(50)44(54)58-6/h11-16,21-24,37-38H,7-10,17-20,25-26H2,1-6H3,(H,47,51)(H,48,52)/t37-,38-/m0/s1.
What are the key properties of methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate?
methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate has a molecular weight of 792.93 g/mol, XLogP of 6.34, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[4-methoxy-6-[[3-[3-[[4-methoxy-5-[[(2S)-2-methoxycarbonylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 139375251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).