methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H51N5O6 — CID 158138211

IUPACmethyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CC=C(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)c1ccccc1
InChIInChI=1S/C46H51N5O6/c1-29(2)41(48-45(54)56-3)43(52)50-24-8-12-39(50)36-23-22-35(26-36)32-18-14-30(15-19-32)31-16-20-33(21-17-31)37-27-38(47-28-37)40-13-9-25-51(40)44(53)42(49-46(55)57-4)34-10-6-5-7-11-34/h5-7,10-11,14-23,28-29,39-42H,8-9,12-13,24-27H2,1-4H3,(H,48,54)(H,49,55)/t39?,40-,41-,42-/m0/s1
InChIKeyFTPOPPFBOZHLFL-OGEALWRSSA-N
MW769.94 g/mol
LogP7.71
Rot. Bonds11

About methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 158138211) has the molecular formula C46H51N5O6 and a molecular weight of 769.94 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID158138211
Molecular FormulaC46H51N5O6
Molecular Weight769.94 g/mol
Exact Mass769.38
IUPAC Namemethyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CC=C(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)c1ccccc1
InChIInChI=1S/C46H51N5O6/c1-29(2)41(48-45(54)56-3)43(52)50-24-8-12-39(50)36-23-22-35(26-36)32-18-14-30(15-19-32)31-16-20-33(21-17-31)37-27-38(47-28-37)40-13-9-25-51(40)44(53)42(49-46(55)57-4)34-10-6-5-7-11-34/h5-7,10-11,14-23,28-29,39-42H,8-9,12-13,24-27H2,1-4H3,(H,48,54)(H,49,55)/t39?,40-,41-,42-/m0/s1
InChIKeyFTPOPPFBOZHLFL-OGEALWRSSA-N
XLogP7.71
TPSA129.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.94
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 158138211) is methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CC=C(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)c1ccccc1.
What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is FTPOPPFBOZHLFL-OGEALWRSSA-N. The full InChI is InChI=1S/C46H51N5O6/c1-29(2)41(48-45(54)56-3)43(52)50-24-8-12-39(50)36-23-22-35(26-36)32-18-14-30(15-19-32)31-16-20-33(21-17-31)37-27-38(47-28-37)40-13-9-25-51(40)44(53)42(49-46(55)57-4)34-10-6-5-7-11-34/h5-7,10-11,14-23,28-29,39-42H,8-9,12-13,24-27H2,1-4H3,(H,48,54)(H,49,55)/t39?,40-,41-,42-/m0/s1.
What are the key properties of methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 769.94 g/mol, XLogP of 7.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 158138211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).