methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate

About methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate

methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate (PubChem CID 140809165) has the molecular formula C42H50N6O6 and a molecular weight of 734.90 g/mol. Its IUPAC name is methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

Compound Name	methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate
PubChem CID	140809165
Molecular Formula	C42H50N6O6
Molecular Weight	734.90 g/mol
Exact Mass	734.38
IUPAC Name	methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate
SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5=C(C(=O)N(NC(=O)OC)C(C)C)CCC5)C4)cc3)cc2)C1)C(C)C
InChI	InChI=1S/C42H50N6O6/c1-25(2)38(45-41(51)53-5)40(50)47-20-8-11-37(47)36-22-32(24-44-36)30-18-14-28(15-19-30)27-12-16-29(17-13-27)31-21-35(43-23-31)33-9-7-10-34(33)39(49)48(26(3)4)46-42(52)54-6/h12-19,23-26,37-38H,7-11,20-22H2,1-6H3,(H,45,51)(H,46,52)/t37-,38-/m0/s1
InChIKey	GQCYQFUDJWGBTH-UWXQCODUSA-N
XLogP	7.08
TPSA	142.00 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.90
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate (CID 140809165) is methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate.

What is the SMILES notation for methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate?

The canonical SMILES for methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5=C(C(=O)N(NC(=O)OC)C(C)C)CCC5)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate?

The InChIKey is GQCYQFUDJWGBTH-UWXQCODUSA-N. The full InChI is InChI=1S/C42H50N6O6/c1-25(2)38(45-41(51)53-5)40(50)47-20-8-11-37(47)36-22-32(24-44-36)30-18-14-28(15-19-30)27-12-16-29(17-13-27)31-21-35(43-23-31)33-9-7-10-34(33)39(49)48(26(3)4)46-42(52)54-6/h12-19,23-26,37-38H,7-11,20-22H2,1-6H3,(H,45,51)(H,46,52)/t37-,38-/m0/s1.

What are the key properties of methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate?

methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate has a molecular weight of 734.90 g/mol, XLogP of 7.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 140809165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).