methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C50H59N7O8 — CID 58209514

IUPACmethyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc([C@@H]3C[C@@H]3c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3)cc2)C1)C1CCOCC1
InChIInChI=1S/C50H59N7O8/c1-62-49(60)54-44(31-11-15-64-16-12-31)47(58)56-40-20-33(40)22-42(56)38-19-35(25-51-38)27-3-5-28(6-4-27)36-24-37(36)29-7-9-30(10-8-29)39-26-52-46(53-39)43-23-34-21-41(34)57(43)48(59)45(55-50(61)63-2)32-13-17-65-18-14-32/h3-10,25-26,31-34,36-37,40-45H,11-24H2,1-2H3,(H,52,53)(H,54,60)(H,55,61)/t33-,34-,36+,37-,40-,41-,42+,43+,44+,45+/m1/s1
InChIKeyKDPORAOSZLJIJZ-OPOBWDIISA-N
MW886.06 g/mol
LogP6.49
Rot. Bonds12

About methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 58209514) has the molecular formula C50H59N7O8 and a molecular weight of 886.06 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID58209514
Molecular FormulaC50H59N7O8
Molecular Weight886.06 g/mol
Exact Mass885.44
IUPAC Namemethyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc([C@@H]3C[C@@H]3c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3)cc2)C1)C1CCOCC1
InChIInChI=1S/C50H59N7O8/c1-62-49(60)54-44(31-11-15-64-16-12-31)47(58)56-40-20-33(40)22-42(56)38-19-35(25-51-38)27-3-5-28(6-4-27)36-24-37(36)29-7-9-30(10-8-29)39-26-52-46(53-39)43-23-34-21-41(34)57(43)48(59)45(55-50(61)63-2)32-13-17-65-18-14-32/h3-10,25-26,31-34,36-37,40-45H,11-24H2,1-2H3,(H,52,53)(H,54,60)(H,55,61)/t33-,34-,36+,37-,40-,41-,42+,43+,44+,45+/m1/s1
InChIKeyKDPORAOSZLJIJZ-OPOBWDIISA-N
XLogP6.49
TPSA176.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.06
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]quinoxalin-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 58498921
methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 129022661
methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[7-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 56846767
[2-[(1R,3S,5R)-3-[5-[4-[5-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-1-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
CID 135314884
methyl N-[(1S)-2-[(2S,5S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 158098947
methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[4-[5-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 58519296
methyl N-[(1S)-2-[(1R,5R)-3-[5-chloro-4-[6-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 58501693
[2-[(1R,5R)-3-[5-[4-[6-[2-[(1R,3S,5R)-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
CID 135314862
[(1S)-2-[(1R,3S,5R)-3-[5-[4-[2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(carboxyamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]ethenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamic acid
CID 67048253
methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[6-[2-[2-[(3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 131967377
methyl N-[(1S)-2-[(1R,3S,5R)-3-[5-[4-[6-[2-[(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 131967646
tert-butyl 3-[6-[6-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 122420801

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 58209514) is methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc([C@@H]3C[C@@H]3c3ccc(-c4cnc([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)cc3)cc2)C1)C1CCOCC1.
What is the InChIKey of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is KDPORAOSZLJIJZ-OPOBWDIISA-N. The full InChI is InChI=1S/C50H59N7O8/c1-62-49(60)54-44(31-11-15-64-16-12-31)47(58)56-40-20-33(40)22-42(56)38-19-35(25-51-38)27-3-5-28(6-4-27)36-24-37(36)29-7-9-30(10-8-29)39-26-52-46(53-39)43-23-34-21-41(34)57(43)48(59)45(55-50(61)63-2)32-13-17-65-18-14-32/h3-10,25-26,31-34,36-37,40-45H,11-24H2,1-2H3,(H,52,53)(H,54,60)(H,55,61)/t33-,34-,36+,37-,40-,41-,42+,43+,44+,45+/m1/s1.
What are the key properties of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 886.06 g/mol, XLogP of 6.49, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[4-[(1R,2S)-2-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclopropyl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58209514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).