methyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate

C49H60N6O7 — CID 159092563

IUPACmethyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(NC(=O)[C@@H]2C3CCC(C3)[C@H]2C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)C2)CCCCC1
InChIInChI=1S/C49H60N6O7/c1-29(2)44(53-48(60)62-4)46(58)55-22-8-9-40(55)38-24-36(26-50-38)32-14-10-30(11-15-32)31-12-16-33(17-13-31)37-25-39(51-27-37)42-34-18-19-35(23-34)43(42)45(57)54-49(20-6-5-7-21-49)47(59)52-28-41(56)61-3/h10-17,26-27,29,34-35,40,42-44H,5-9,18-25,28H2,1-4H3,(H,52,59)(H,53,60)(H,54,57)/t34?,35?,40-,42-,43+,44-/m0/s1
InChIKeyKCGFVCZKYKAGMN-AYUXFBGYSA-N
MW845.05 g/mol
LogP6.87
Rot. Bonds13

About methyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate

methyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate (PubChem CID 159092563) has the molecular formula C49H60N6O7 and a molecular weight of 845.05 g/mol. Its IUPAC name is methyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate
PubChem CID159092563
Molecular FormulaC49H60N6O7
Molecular Weight845.05 g/mol
Exact Mass844.45
IUPAC Namemethyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)C1(NC(=O)[C@@H]2C3CCC(C3)[C@H]2C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)C2)CCCCC1
InChIInChI=1S/C49H60N6O7/c1-29(2)44(53-48(60)62-4)46(58)55-22-8-9-40(55)38-24-36(26-50-38)32-14-10-30(11-15-32)31-12-16-33(17-13-31)37-25-39(51-27-37)42-34-18-19-35(23-34)43(42)45(57)54-49(20-6-5-7-21-49)47(59)52-28-41(56)61-3/h10-17,26-27,29,34-35,40,42-44H,5-9,18-25,28H2,1-4H3,(H,52,59)(H,53,60)(H,54,57)/t34?,35?,40-,42-,43+,44-/m0/s1
InChIKeyKCGFVCZKYKAGMN-AYUXFBGYSA-N
XLogP6.87
TPSA167.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.05
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]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-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate (CID 159092563) is methyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate is COC(=O)CNC(=O)C1(NC(=O)[C@@H]2C3CCC(C3)[C@H]2C2=NC=C(c3ccc(-c4ccc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)C2)CCCCC1.
What is the InChIKey of methyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate?
The InChIKey is KCGFVCZKYKAGMN-AYUXFBGYSA-N. The full InChI is InChI=1S/C49H60N6O7/c1-29(2)44(53-48(60)62-4)46(58)55-22-8-9-40(55)38-24-36(26-50-38)32-14-10-30(11-15-32)31-12-16-33(17-13-31)37-25-39(51-27-37)42-34-18-19-35(23-34)43(42)45(57)54-49(20-6-5-7-21-49)47(59)52-28-41(56)61-3/h10-17,26-27,29,34-35,40,42-44H,5-9,18-25,28H2,1-4H3,(H,52,59)(H,53,60)(H,54,57)/t34?,35?,40-,42-,43+,44-/m0/s1.
What are the key properties of methyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate?
methyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate has a molecular weight of 845.05 g/mol, XLogP of 6.87, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[[(2R,3R)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carbonyl]amino]cyclohexanecarbonyl]amino]acetate is sourced from PubChem (CID 159092563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).