methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate

C42H63N5O8 — CID 102077086

IUPACmethyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
SMILESCOC(=O)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C42H63N5O8/c1-26(2)31(23-36(48)43-35(22-30-19-15-12-16-20-30)40(52)46-33(28(5)6)25-38(50)54-10)45-39(51)34(21-29-17-13-11-14-18-29)44-37(49)24-32(27(3)4)47-41(53)55-42(7,8)9/h11-20,26-28,31-35H,21-25H2,1-10H3,(H,43,48)(H,44,49)(H,45,51)(H,46,52)(H,47,53)/t31-,32-,33-,34-,35-/m1/s1
InChIKeyOXIPTTKNTNJPCJ-ZQPTVKGJSA-N
MW765.99 g/mol
LogP4.62
Rot. Bonds20

About methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate

methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate (PubChem CID 102077086) has the molecular formula C42H63N5O8 and a molecular weight of 765.99 g/mol. Its IUPAC name is methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
PubChem CID102077086
Molecular FormulaC42H63N5O8
Molecular Weight765.99 g/mol
Exact Mass765.47
IUPAC Namemethyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
SMILESCOC(=O)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C42H63N5O8/c1-26(2)31(23-36(48)43-35(22-30-19-15-12-16-20-30)40(52)46-33(28(5)6)25-38(50)54-10)45-39(51)34(21-29-17-13-11-14-18-29)44-37(49)24-32(27(3)4)47-41(53)55-42(7,8)9/h11-20,26-28,31-35H,21-25H2,1-10H3,(H,43,48)(H,44,49)(H,45,51)(H,46,52)(H,47,53)/t31-,32-,33-,34-,35-/m1/s1
InChIKeyOXIPTTKNTNJPCJ-ZQPTVKGJSA-N
XLogP4.62
TPSA181.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.99
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate with MolForge

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Related Compounds

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CID 148813145
methyl 3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
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methyl (2R)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-phenylpropanoate
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methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
methyl (3S)-3-[[(2R,3R)-2-(hydroxymethyl)-3-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-phenylmethoxybutanoyl]amino]-5-methylhexanoate
CID 15454819
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 90662899
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate?
The IUPAC name of methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate (CID 102077086) is methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate.
What is the SMILES notation for methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate?
The canonical SMILES for methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate is COC(=O)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C.
What is the InChIKey of methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate?
The InChIKey is OXIPTTKNTNJPCJ-ZQPTVKGJSA-N. The full InChI is InChI=1S/C42H63N5O8/c1-26(2)31(23-36(48)43-35(22-30-19-15-12-16-20-30)40(52)46-33(28(5)6)25-38(50)54-10)45-39(51)34(21-29-17-13-11-14-18-29)44-37(49)24-32(27(3)4)47-41(53)55-42(7,8)9/h11-20,26-28,31-35H,21-25H2,1-10H3,(H,43,48)(H,44,49)(H,45,51)(H,46,52)(H,47,53)/t31-,32-,33-,34-,35-/m1/s1.
What are the key properties of methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate?
methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate has a molecular weight of 765.99 g/mol, XLogP of 4.62, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[[(2R)-2-[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoate is sourced from PubChem (CID 102077086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).