methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C40H49N7O4S — CID 118187658

IUPACmethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CSc2cc(N3CCN(C)CC3)ncn2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H49N7O4S/c1-28-34(26-52-36-24-35(42-27-43-36)47-22-20-46(2)21-23-47)51-32(25-41-28)19-18-29-12-10-11-17-33(29)44-39(48)38(45-40(49)50-3)37(30-13-6-4-7-14-30)31-15-8-5-9-16-31/h4-17,24,27-28,32,34,37-38,41H,18-23,25-26H2,1-3H3,(H,44,48)(H,45,49)/t28-,32-,34-,38+/m1/s1
InChIKeyXGQQJQMEYMDRFH-IWNODBNVSA-N
MW723.94 g/mol
LogP5.19
Rot. Bonds13

About methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 118187658) has the molecular formula C40H49N7O4S and a molecular weight of 723.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID118187658
Molecular FormulaC40H49N7O4S
Molecular Weight723.94 g/mol
Exact Mass723.36
IUPAC Namemethyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CSc2cc(N3CCN(C)CC3)ncn2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H49N7O4S/c1-28-34(26-52-36-24-35(42-27-43-36)47-22-20-46(2)21-23-47)51-32(25-41-28)19-18-29-12-10-11-17-33(29)44-39(48)38(45-40(49)50-3)37(30-13-6-4-7-14-30)31-15-8-5-9-16-31/h4-17,24,27-28,32,34,37-38,41H,18-23,25-26H2,1-3H3,(H,44,48)(H,45,49)/t28-,32-,34-,38+/m1/s1
InChIKeyXGQQJQMEYMDRFH-IWNODBNVSA-N
XLogP5.19
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.94
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 118187658) is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CSc2cc(N3CCN(C)CC3)ncn2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is XGQQJQMEYMDRFH-IWNODBNVSA-N. The full InChI is InChI=1S/C40H49N7O4S/c1-28-34(26-52-36-24-35(42-27-43-36)47-22-20-46(2)21-23-47)51-32(25-41-28)19-18-29-12-10-11-17-33(29)44-39(48)38(45-40(49)50-3)37(30-13-6-4-7-14-30)31-15-8-5-9-16-31/h4-17,24,27-28,32,34,37-38,41H,18-23,25-26H2,1-3H3,(H,44,48)(H,45,49)/t28-,32-,34-,38+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 723.94 g/mol, XLogP of 5.19, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-5-methyl-6-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 118187658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).