methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate

C47H79N7O11 — CID 24752109

IUPACmethyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C47H79N7O11/c1-18-30(6)38(44(60)52(14)32(8)43(59)54(16)37(25-29(4)5)41(57)48-35(24-28(2)3)45(61)63-17)50-40(56)36(27-64-26-34-22-20-19-21-23-34)49-39(55)31(7)51(13)42(58)33(9)53(15)46(62)65-47(10,11)12/h19-23,28-33,35-38H,18,24-27H2,1-17H3,(H,48,57)(H,49,55)(H,50,56)/t30-,31+,32-,33-,35-,36+,37-,38+/m0/s1
InChIKeyNVKHCSOOCXKOHC-ZLNHNLEPSA-N
MW918.19 g/mol
LogP3.75
Rot. Bonds24

About methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate (PubChem CID 24752109) has the molecular formula C47H79N7O11 and a molecular weight of 918.19 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
PubChem CID24752109
Molecular FormulaC47H79N7O11
Molecular Weight918.19 g/mol
Exact Mass917.58
IUPAC Namemethyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C47H79N7O11/c1-18-30(6)38(44(60)52(14)32(8)43(59)54(16)37(25-29(4)5)41(57)48-35(24-28(2)3)45(61)63-17)50-40(56)36(27-64-26-34-22-20-19-21-23-34)49-39(55)31(7)51(13)42(58)33(9)53(15)46(62)65-47(10,11)12/h19-23,28-33,35-38H,18,24-27H2,1-17H3,(H,48,57)(H,49,55)(H,50,56)/t30-,31+,32-,33-,35-,36+,37-,38+/m0/s1
InChIKeyNVKHCSOOCXKOHC-ZLNHNLEPSA-N
XLogP3.75
TPSA213.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.19
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate with MolForge

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Related Compounds

methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-4-methyl-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
CID 24752256
methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
CID 23726749
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473
tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 131714439
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 175780795
tert-butyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]propanoate
CID 171514190
methyl (2S)-2-[[2-(1-hydroxycyclohexyl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]-4-methylpentanoate
CID 11180700
(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 162703978
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate (CID 24752109) is methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate is CC[C@H](C)[C@@H](NC(=O)[C@@H](COCc1ccccc1)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate?
The InChIKey is NVKHCSOOCXKOHC-ZLNHNLEPSA-N. The full InChI is InChI=1S/C47H79N7O11/c1-18-30(6)38(44(60)52(14)32(8)43(59)54(16)37(25-29(4)5)41(57)48-35(24-28(2)3)45(61)63-17)50-40(56)36(27-64-26-34-22-20-19-21-23-34)49-39(55)31(7)51(13)42(58)33(9)53(15)46(62)65-47(10,11)12/h19-23,28-33,35-38H,18,24-27H2,1-17H3,(H,48,57)(H,49,55)(H,50,56)/t30-,31+,32-,33-,35-,36+,37-,38+/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate has a molecular weight of 918.19 g/mol, XLogP of 3.75, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 24752109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).