methyl N-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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 160664921) has the molecular formula C43H53FN6O6 and a molecular weight of 768.93 g/mol. Its IUPAC name is methyl N-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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	160664921
Molecular Formula	C43H53FN6O6
Molecular Weight	768.93 g/mol
Exact Mass	768.40
IUPAC Name	methyl N-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CCCC[C@@H]5C(=O)N(NC(=O)OC)C(C)C)C4)c(F)c3)cc2)C1)C(C)C
InChI	InChI=1S/C43H53FN6O6/c1-25(2)39(47-42(53)55-5)41(52)49-19-9-12-38(49)37-21-30(23-46-37)28-15-13-27(14-16-28)29-17-18-32(35(44)20-29)31-22-36(45-24-31)33-10-7-8-11-34(33)40(51)50(26(3)4)48-43(54)56-6/h13-18,20,23-26,33-34,38-39H,7-12,19,21-22H2,1-6H3,(H,47,53)(H,48,54)/t33?,34-,38-,39-/m0/s1
InChIKey	TYHXZWAIUDNYBI-QKCDZGORSA-N
XLogP	7.55
TPSA	142.00 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.93
LogP ≤ 5	7.55
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-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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 160664921) is methyl N-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5CCCC[C@@H]5C(=O)N(NC(=O)OC)C(C)C)C4)c(F)c3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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 TYHXZWAIUDNYBI-QKCDZGORSA-N. The full InChI is InChI=1S/C43H53FN6O6/c1-25(2)39(47-42(53)55-5)41(52)49-19-9-12-38(49)37-21-30(23-46-37)28-15-13-27(14-16-28)29-17-18-32(35(44)20-29)31-22-36(45-24-31)33-10-7-8-11-34(33)40(51)50(26(3)4)48-43(54)56-6/h13-18,20,23-26,33-34,38-39H,7-12,19,21-22H2,1-6H3,(H,47,53)(H,48,54)/t33?,34-,38-,39-/m0/s1.

What are the key properties of methyl N-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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 768.93 g/mol, XLogP of 7.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(1S)-2-[4-[2-fluoro-4-[4-[2-[(2S)-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 160664921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).