methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C36H44N10O8 — CID 127043804

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3nc4oc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4nc3o2)[nH]1)C(C)C
InChIInChI=1S/C36H44N10O8/c1-17(2)27(43-35(49)51-5)33(47)45-11-7-9-23(45)29-37-15-21(39-29)25-13-19-31(53-25)42-20-14-26(54-32(20)41-19)22-16-38-30(40-22)24-10-8-12-46(24)34(48)28(18(3)4)44-36(50)52-6/h13-18,23-24,27-28H,7-12H2,1-6H3,(H,37,39)(H,38,40)(H,43,49)(H,44,50)/t23-,24-,27-,28-/m0/s1
InChIKeyKZALVXJHMNRQCV-LSGCGUROSA-N
MW744.81 g/mol
LogP4.84
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 127043804) has the molecular formula C36H44N10O8 and a molecular weight of 744.81 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID127043804
Molecular FormulaC36H44N10O8
Molecular Weight744.81 g/mol
Exact Mass744.33
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3nc4oc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4nc3o2)[nH]1)C(C)C
InChIInChI=1S/C36H44N10O8/c1-17(2)27(43-35(49)51-5)33(47)45-11-7-9-23(45)29-37-15-21(39-29)25-13-19-31(53-25)42-20-14-26(54-32(20)41-19)22-16-38-30(40-22)24-10-8-12-46(24)34(48)28(18(3)4)44-36(50)52-6/h13-18,23-24,27-28H,7-12H2,1-6H3,(H,37,39)(H,38,40)(H,43,49)(H,44,50)/t23-,24-,27-,28-/m0/s1
InChIKeyKZALVXJHMNRQCV-LSGCGUROSA-N
XLogP4.84
TPSA226.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.81
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 127043804) is methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3nc4oc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4nc3o2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KZALVXJHMNRQCV-LSGCGUROSA-N. The full InChI is InChI=1S/C36H44N10O8/c1-17(2)27(43-35(49)51-5)33(47)45-11-7-9-23(45)29-37-15-21(39-29)25-13-19-31(53-25)42-20-14-26(54-32(20)41-19)22-16-38-30(40-22)24-10-8-12-46(24)34(48)28(18(3)4)44-36(50)52-6/h13-18,23-24,27-28H,7-12H2,1-6H3,(H,37,39)(H,38,40)(H,43,49)(H,44,50)/t23-,24-,27-,28-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 744.81 g/mol, XLogP of 4.84, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[11-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-4,10-dioxa-2,8-diazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,11-pentaen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127043804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).