methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate

C44H55N5O6 — CID 147283808

IUPACmethyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)[C@@H]1CCCCC1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C44H55N5O6/c1-27(2)41(47-44(53)55-6)43(52)48-21-9-12-39(48)38-23-34(25-46-38)32-19-15-30(16-20-32)29-13-17-31(18-14-29)33-22-37(45-24-33)35-10-7-8-11-36(35)42(51)49(28(3)4)26-40(50)54-5/h13-20,24-25,27-28,35-36,39,41H,7-12,21-23,26H2,1-6H3,(H,47,53)/t35?,36-,39+,41+/m1/s1
InChIKeyCSVHRJBZWLKFRZ-GRMXNSSPSA-N
MW749.95 g/mol
LogP7.31
Rot. Bonds12

About methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate

methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate (PubChem CID 147283808) has the molecular formula C44H55N5O6 and a molecular weight of 749.95 g/mol. Its IUPAC name is methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate
PubChem CID147283808
Molecular FormulaC44H55N5O6
Molecular Weight749.95 g/mol
Exact Mass749.42
IUPAC Namemethyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate
SMILESCOC(=O)CN(C(=O)[C@@H]1CCCCC1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C
InChIInChI=1S/C44H55N5O6/c1-27(2)41(47-44(53)55-6)43(52)48-21-9-12-39(48)38-23-34(25-46-38)32-19-15-30(16-20-32)29-13-17-31(18-14-29)33-22-37(45-24-33)35-10-7-8-11-36(35)42(51)49(28(3)4)26-40(50)54-5/h13-20,24-25,27-28,35-36,39,41H,7-12,21-23,26H2,1-6H3,(H,47,53)/t35?,36-,39+,41+/m1/s1
InChIKeyCSVHRJBZWLKFRZ-GRMXNSSPSA-N
XLogP7.31
TPSA129.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.95
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate (CID 147283808) is methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate is COC(=O)CN(C(=O)[C@@H]1CCCCC1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C.
What is the InChIKey of methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate?
The InChIKey is CSVHRJBZWLKFRZ-GRMXNSSPSA-N. The full InChI is InChI=1S/C44H55N5O6/c1-27(2)41(47-44(53)55-6)43(52)48-21-9-12-39(48)38-23-34(25-46-38)32-19-15-30(16-20-32)29-13-17-31(18-14-29)33-22-37(45-24-33)35-10-7-8-11-36(35)42(51)49(28(3)4)26-40(50)54-5/h13-20,24-25,27-28,35-36,39,41H,7-12,21-23,26H2,1-6H3,(H,47,53)/t35?,36-,39+,41+/m1/s1.
What are the key properties of methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate?
methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate has a molecular weight of 749.95 g/mol, XLogP of 7.31, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R)-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]cyclohexanecarbonyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 147283808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).