methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate

C48H64FN7O8 — CID 141283230

IUPACmethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate
SMILESCCC(CC)[C@H](NC(=O)OC)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)OC)C(CC)CC)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C48H64FN7O8/c1-7-33(8-2)39(52-45(61)63-5)41(57)55-27-11-25-47(55,43(50)59)35-17-13-31(14-18-35)29-54(38-23-21-37(49)22-24-38)30-32-15-19-36(20-16-32)48(44(51)60)26-12-28-56(48)42(58)40(34(9-3)10-4)53-46(62)64-6/h13-24,33-34,39-40H,7-12,25-30H2,1-6H3,(H2,50,59)(H2,51,60)(H,52,61)(H,53,62)/t39-,40-,47-,48-/m0/s1
InChIKeyHBDPECJHZGWLDM-XNGYEUSHSA-N
MW886.08 g/mol
LogP5.96
Rot. Bonds19

About methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate (PubChem CID 141283230) has the molecular formula C48H64FN7O8 and a molecular weight of 886.08 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate
PubChem CID141283230
Molecular FormulaC48H64FN7O8
Molecular Weight886.08 g/mol
Exact Mass885.48
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate
SMILESCCC(CC)[C@H](NC(=O)OC)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)OC)C(CC)CC)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C48H64FN7O8/c1-7-33(8-2)39(52-45(61)63-5)41(57)55-27-11-25-47(55,43(50)59)35-17-13-31(14-18-35)29-54(38-23-21-37(49)22-24-38)30-32-15-19-36(20-16-32)48(44(51)60)26-12-28-56(48)42(58)40(34(9-3)10-4)53-46(62)64-6/h13-24,33-34,39-40H,7-12,25-30H2,1-6H3,(H2,50,59)(H2,51,60)(H,52,61)(H,53,62)/t39-,40-,47-,48-/m0/s1
InChIKeyHBDPECJHZGWLDM-XNGYEUSHSA-N
XLogP5.96
TPSA206.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.08
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate (CID 141283230) is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate is CCC(CC)[C@H](NC(=O)OC)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)OC)C(CC)CC)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate?
The InChIKey is HBDPECJHZGWLDM-XNGYEUSHSA-N. The full InChI is InChI=1S/C48H64FN7O8/c1-7-33(8-2)39(52-45(61)63-5)41(57)55-27-11-25-47(55,43(50)59)35-17-13-31(14-18-35)29-54(38-23-21-37(49)22-24-38)30-32-15-19-36(20-16-32)48(44(51)60)26-12-28-56(48)42(58)40(34(9-3)10-4)53-46(62)64-6/h13-24,33-34,39-40H,7-12,25-30H2,1-6H3,(H2,50,59)(H2,51,60)(H,52,61)(H,53,62)/t39-,40-,47-,48-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate has a molecular weight of 886.08 g/mol, XLogP of 5.96, 19 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-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-3-ethyl-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-3-ethyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 141283230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).