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

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

methyl N-[[(1R)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (PubChem CID 160538466) has the molecular formula C43H54N6O6 and a molecular weight of 750.94 g/mol. Its IUPAC name is methyl N-[[(1R)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

Molecular Properties

Compound Name	methyl N-[[(1R)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
PubChem CID	160538466
Molecular Formula	C43H54N6O6
Molecular Weight	750.94 g/mol
Exact Mass	750.41
IUPAC Name	methyl N-[[(1R)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate
SMILES	COC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CCCC[C@H]5C(=O)N(NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C
InChI	InChI=1S/C43H54N6O6/c1-26(2)39(46-42(52)54-5)41(51)48-21-9-12-38(48)37-23-33(25-45-37)31-19-15-29(16-20-31)28-13-17-30(18-14-28)32-22-36(44-24-32)34-10-7-8-11-35(34)40(50)49(27(3)4)47-43(53)55-6/h13-20,24-27,34-35,38-39H,7-12,21-23H2,1-6H3,(H,46,52)(H,47,53)/t34?,35-,38?,39+/m1/s1
InChIKey	LOVDSFLIUMHZJG-MLOORASASA-N
XLogP	7.41
TPSA	142.00 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	7.41
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-[[(1R)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate?

The IUPAC name of methyl N-[[(1R)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate (CID 160538466) is methyl N-[[(1R)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate.

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

The canonical SMILES for methyl N-[[(1R)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CCCC[C@H]5C(=O)N(NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C.

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

The InChIKey is LOVDSFLIUMHZJG-MLOORASASA-N. The full InChI is InChI=1S/C43H54N6O6/c1-26(2)39(46-42(52)54-5)41(51)48-21-9-12-38(48)37-23-33(25-45-37)31-19-15-29(16-20-31)28-13-17-30(18-14-28)32-22-36(44-24-32)34-10-7-8-11-35(34)40(50)49(27(3)4)47-43(53)55-6/h13-20,24-27,34-35,38-39H,7-12,21-23H2,1-6H3,(H,46,52)(H,47,53)/t34?,35-,38?,39+/m1/s1.

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

methyl N-[[(1R)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate has a molecular weight of 750.94 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(1R)-2-[4-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclohexanecarbonyl]-propan-2-ylamino]carbamate is sourced from PubChem (CID 160538466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).