methyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate

C48H60FN7O8 — CID 140555646

IUPACmethyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)OC)C3CCCC3)cc2)c2ccc(F)cc2)cc1)C1CCCC1
InChIInChI=1S/C48H60FN7O8/c1-63-45(61)52-39(33-9-3-4-10-33)41(57)55-27-7-25-47(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)26-8-28-56(48)42(58)40(53-46(62)64-2)34-11-5-6-12-34/h13-24,33-34,39-40H,3-12,25-30H2,1-2H3,(H2,50,59)(H2,51,60)(H,52,61)(H,53,62)/t39-,40-,47-,48-/m0/s1
InChIKeyZHOGCPBCNMTMNB-XNGYEUSHSA-N
MW882.05 g/mol
LogP5.47
Rot. Bonds15

About methyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate (PubChem CID 140555646) has the molecular formula C48H60FN7O8 and a molecular weight of 882.05 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate
PubChem CID140555646
Molecular FormulaC48H60FN7O8
Molecular Weight882.05 g/mol
Exact Mass881.45
IUPAC Namemethyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)OC)C3CCCC3)cc2)c2ccc(F)cc2)cc1)C1CCCC1
InChIInChI=1S/C48H60FN7O8/c1-63-45(61)52-39(33-9-3-4-10-33)41(57)55-27-7-25-47(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)26-8-28-56(48)42(58)40(53-46(62)64-2)34-11-5-6-12-34/h13-24,33-34,39-40H,3-12,25-30H2,1-2H3,(H2,50,59)(H2,51,60)(H,52,61)(H,53,62)/t39-,40-,47-,48-/m0/s1
InChIKeyZHOGCPBCNMTMNB-XNGYEUSHSA-N
XLogP5.47
TPSA206.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.05
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate (CID 140555646) is methyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CN(Cc2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@@H](NC(=O)OC)C3CCCC3)cc2)c2ccc(F)cc2)cc1)C1CCCC1.
What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate?
The InChIKey is ZHOGCPBCNMTMNB-XNGYEUSHSA-N. The full InChI is InChI=1S/C48H60FN7O8/c1-63-45(61)52-39(33-9-3-4-10-33)41(57)55-27-7-25-47(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)26-8-28-56(48)42(58)40(53-46(62)64-2)34-11-5-6-12-34/h13-24,33-34,39-40H,3-12,25-30H2,1-2H3,(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-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate has a molecular weight of 882.05 g/mol, XLogP of 5.47, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S)-2-carbamoyl-2-[4-[[N-[[4-[(2S)-2-carbamoyl-1-[(2S)-2-cyclopentyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidin-1-yl]-1-cyclopentyl-2-oxoethyl]carbamate is sourced from PubChem (CID 140555646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).