methyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate

C62H96N10O14 — CID 46883743

IUPACmethyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate
SMILESCC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C
InChIInChI=1S/C62H96N10O14/c1-21-37(10)47(67-51(77)44(34(4)5)66-52(78)45(35(6)7)68-56(82)60(14,15)70-42(73)32-63-50(76)43(33(2)3)69-58(84)86-59(11,12)13)54(80)71-61(16,17)55(81)64-41(31-38-27-29-40(30-28-38)48(74)39-25-23-22-24-26-39)49(75)65-46(36(8)9)53(79)72-62(18,19)57(83)85-20/h22-30,33-37,41,43-47H,21,31-32H2,1-20H3,(H,63,76)(H,64,81)(H,65,75)(H,66,78)(H,67,77)(H,68,82)(H,69,84)(H,70,73)(H,71,80)(H,72,79)/t37-,41+,43+,44+,45+,46+,47+/m0/s1
InChIKeyXMTHNGQSUIABHO-TURHAHHJSA-N
MW1205.51 g/mol
LogP3.42
Rot. Bonds30

About methyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate

methyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate (PubChem CID 46883743) has the molecular formula C62H96N10O14 and a molecular weight of 1205.51 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate
PubChem CID46883743
Molecular FormulaC62H96N10O14
Molecular Weight1205.51 g/mol
Exact Mass1204.71
IUPAC Namemethyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate
SMILESCC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C
InChIInChI=1S/C62H96N10O14/c1-21-37(10)47(67-51(77)44(34(4)5)66-52(78)45(35(6)7)68-56(82)60(14,15)70-42(73)32-63-50(76)43(33(2)3)69-58(84)86-59(11,12)13)54(80)71-61(16,17)55(81)64-41(31-38-27-29-40(30-28-38)48(74)39-25-23-22-24-26-39)49(75)65-46(36(8)9)53(79)72-62(18,19)57(83)85-20/h22-30,33-37,41,43-47H,21,31-32H2,1-20H3,(H,63,76)(H,64,81)(H,65,75)(H,66,78)(H,67,77)(H,68,82)(H,69,84)(H,70,73)(H,71,80)(H,72,79)/t37-,41+,43+,44+,45+,46+,47+/m0/s1
InChIKeyXMTHNGQSUIABHO-TURHAHHJSA-N
XLogP3.42
TPSA343.60 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.51
LogP ≤ 53.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze methyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate 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-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate (CID 46883743) is methyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate is CC[C@H](C)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(C)(C)NC(=O)CNC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](C(=O)NC(C)(C)C(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate?
The InChIKey is XMTHNGQSUIABHO-TURHAHHJSA-N. The full InChI is InChI=1S/C62H96N10O14/c1-21-37(10)47(67-51(77)44(34(4)5)66-52(78)45(35(6)7)68-56(82)60(14,15)70-42(73)32-63-50(76)43(33(2)3)69-58(84)86-59(11,12)13)54(80)71-61(16,17)55(81)64-41(31-38-27-29-40(30-28-38)48(74)39-25-23-22-24-26-39)49(75)65-46(36(8)9)53(79)72-62(18,19)57(83)85-20/h22-30,33-37,41,43-47H,21,31-32H2,1-20H3,(H,63,76)(H,64,81)(H,65,75)(H,66,78)(H,67,77)(H,68,82)(H,69,84)(H,70,73)(H,71,80)(H,72,79)/t37-,41+,43+,44+,45+,46+,47+/m0/s1.
What are the key properties of methyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate?
methyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate has a molecular weight of 1205.51 g/mol, XLogP of 3.42, 30 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-[[(2R)-3-(4-benzoylphenyl)-2-[[2-methyl-2-[[(2R,3S)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 46883743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).