methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C36H43N9O6 — CID 51035816

IUPACmethyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CC[C@H](CNc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)OC)[nH]5)ccc4c3)cn2)C1
InChIInChI=1S/C36H43N9O6/c1-21(41-35(48)50-3)32(46)44-13-11-23(20-44)16-38-34-39-17-28(18-40-34)26-8-7-25-15-27(10-9-24(25)14-26)29-19-37-31(43-29)30-6-5-12-45(30)33(47)22(2)42-36(49)51-4/h7-10,14-15,17-19,21-23,30H,5-6,11-13,16,20H2,1-4H3,(H,37,43)(H,41,48)(H,42,49)(H,38,39,40)/t21-,22+,23+,30-/m0/s1
InChIKeyHXHUGKJNQXEMRW-NWWGNFDPSA-N
MW697.80 g/mol
LogP4.10
Rot. Bonds10

About methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 51035816) has the molecular formula C36H43N9O6 and a molecular weight of 697.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID51035816
Molecular FormulaC36H43N9O6
Molecular Weight697.80 g/mol
Exact Mass697.33
IUPAC Namemethyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)C(=O)N1CC[C@H](CNc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)OC)[nH]5)ccc4c3)cn2)C1
InChIInChI=1S/C36H43N9O6/c1-21(41-35(48)50-3)32(46)44-13-11-23(20-44)16-38-34-39-17-28(18-40-34)26-8-7-25-15-27(10-9-24(25)14-26)29-19-37-31(43-29)30-6-5-12-45(30)33(47)22(2)42-36(49)51-4/h7-10,14-15,17-19,21-23,30H,5-6,11-13,16,20H2,1-4H3,(H,37,43)(H,41,48)(H,42,49)(H,38,39,40)/t21-,22+,23+,30-/m0/s1
InChIKeyHXHUGKJNQXEMRW-NWWGNFDPSA-N
XLogP4.10
TPSA183.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.80
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 126543158
2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 51036231
[(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 51036839
methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[[(3R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51036427
[(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 51036021
(2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 58185479
methyl N-[1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-4-methylidenepyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 139299767
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123801470
methyl N-[1-[2-[5-[4-[6-[2-[4-[3-methoxy-2-(methoxycarbonylamino)butanoyl]morpholin-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123515323
methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 146519375
methyl N-[1-[2-[5-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-5-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 76758946
methyl N-[(2S)-1-[2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123311310

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 51035816) is methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1CC[C@H](CNc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](C)NC(=O)OC)[nH]5)ccc4c3)cn2)C1.
What is the InChIKey of methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is HXHUGKJNQXEMRW-NWWGNFDPSA-N. The full InChI is InChI=1S/C36H43N9O6/c1-21(41-35(48)50-3)32(46)44-13-11-23(20-44)16-38-34-39-17-28(18-40-34)26-8-7-25-15-27(10-9-24(25)14-26)29-19-37-31(43-29)30-6-5-12-45(30)33(47)22(2)42-36(49)51-4/h7-10,14-15,17-19,21-23,30H,5-6,11-13,16,20H2,1-4H3,(H,37,43)(H,41,48)(H,42,49)(H,38,39,40)/t21-,22+,23+,30-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 697.80 g/mol, XLogP of 4.10, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 51035816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).