methyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H48N8O7 — CID 86576935

IUPACmethyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C41H48N8O7/c1-21(2)33(46-40(53)55-5)38(51)48-15-7-9-31(48)36-42-19-29(44-36)23-11-13-25-26-14-12-24(18-28(26)35(50)27(25)17-23)30-20-43-37(45-30)32-10-8-16-49(32)39(52)34(22(3)4)47-41(54)56-6/h11-14,17-22,31-34H,7-10,15-16H2,1-6H3,(H,42,44)(H,43,45)(H,46,53)(H,47,54)/t31?,32?,33-,34-/m0/s1
InChIKeyKSGXVZQUAHOZMC-TYBYDDOHSA-N
MW764.88 g/mol
LogP5.77
Rot. Bonds10

About methyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86576935) has the molecular formula C41H48N8O7 and a molecular weight of 764.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID86576935
Molecular FormulaC41H48N8O7
Molecular Weight764.88 g/mol
Exact Mass764.36
IUPAC Namemethyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C
InChIInChI=1S/C41H48N8O7/c1-21(2)33(46-40(53)55-5)38(51)48-15-7-9-31(48)36-42-19-29(44-36)23-11-13-25-26-14-12-24(18-28(26)35(50)27(25)17-23)30-20-43-37(45-30)32-10-8-16-49(32)39(52)34(22(3)4)47-41(54)56-6/h11-14,17-22,31-34H,7-10,15-16H2,1-6H3,(H,42,44)(H,43,45)(H,46,53)(H,47,54)/t31?,32?,33-,34-/m0/s1
InChIKeyKSGXVZQUAHOZMC-TYBYDDOHSA-N
XLogP5.77
TPSA191.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-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-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 86576935) is methyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-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-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4cnc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc2-3)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KSGXVZQUAHOZMC-TYBYDDOHSA-N. The full InChI is InChI=1S/C41H48N8O7/c1-21(2)33(46-40(53)55-5)38(51)48-15-7-9-31(48)36-42-19-29(44-36)23-11-13-25-26-14-12-24(18-28(26)35(50)27(25)17-23)30-20-43-37(45-30)32-10-8-16-49(32)39(52)34(22(3)4)47-41(54)56-6/h11-14,17-22,31-34H,7-10,15-16H2,1-6H3,(H,42,44)(H,43,45)(H,46,53)(H,47,54)/t31?,32?,33-,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 764.88 g/mol, XLogP of 5.77, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[5-[7-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86576935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).