methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H59N9O6 — CID 56949247

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-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(-c2ccc3c(c2)CC(c2ccccc2)c2c-3n(C)c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc23)[nH]1)C(C)C
InChIInChI=1S/C51H59N9O6/c1-28(2)43(56-50(63)65-6)48(61)59-21-11-15-40(59)46-52-26-37(54-46)31-17-19-34-33(23-31)25-35(30-13-9-8-10-14-30)42-36-24-32(18-20-39(36)58(5)45(34)42)38-27-53-47(55-38)41-16-12-22-60(41)49(62)44(29(3)4)57-51(64)66-7/h8-10,13-14,17-20,23-24,26-29,35,40-41,43-44H,11-12,15-16,21-22,25H2,1-7H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t35?,40-,41-,43-,44-/m0/s1
InChIKeyIRMTUTFHSMDWPQ-QZTZHFNZSA-N
MW894.09 g/mol
LogP8.40
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56949247) has the molecular formula C51H59N9O6 and a molecular weight of 894.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-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-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID56949247
Molecular FormulaC51H59N9O6
Molecular Weight894.09 g/mol
Exact Mass893.46
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-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(-c2ccc3c(c2)CC(c2ccccc2)c2c-3n(C)c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc23)[nH]1)C(C)C
InChIInChI=1S/C51H59N9O6/c1-28(2)43(56-50(63)65-6)48(61)59-21-11-15-40(59)46-52-26-37(54-46)31-17-19-34-33(23-31)25-35(30-13-9-8-10-14-30)42-36-24-32(18-20-39(36)58(5)45(34)42)38-27-53-47(55-38)41-16-12-22-60(41)49(62)44(29(3)4)57-51(64)66-7/h8-10,13-14,17-20,23-24,26-29,35,40-41,43-44H,11-12,15-16,21-22,25H2,1-7H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t35?,40-,41-,43-,44-/m0/s1
InChIKeyIRMTUTFHSMDWPQ-QZTZHFNZSA-N
XLogP8.40
TPSA179.57 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.09
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-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-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56949247) is methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-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-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-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-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-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(-c2ccc3c(c2)CC(c2ccccc2)c2c-3n(C)c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc23)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IRMTUTFHSMDWPQ-QZTZHFNZSA-N. The full InChI is InChI=1S/C51H59N9O6/c1-28(2)43(56-50(63)65-6)48(61)59-21-11-15-40(59)46-52-26-37(54-46)31-17-19-34-33(23-31)25-35(30-13-9-8-10-14-30)42-36-24-32(18-20-39(36)58(5)45(34)42)38-27-53-47(55-38)41-16-12-22-60(41)49(62)44(29(3)4)57-51(64)66-7/h8-10,13-14,17-20,23-24,26-29,35,40-41,43-44H,11-12,15-16,21-22,25H2,1-7H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/t35?,40-,41-,43-,44-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 894.09 g/mol, XLogP of 8.40, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-methyl-6-phenyl-5,6-dihydrobenzo[a]carbazol-8-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56949247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).