methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate

C49H82N8O11 — CID 22296325

IUPACmethyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C49H82N8O11/c1-30(2)25-37(45(62)52(13)34(9)43(60)56(17)41(32(5)6)46(63)51(12)28-40(59)55(16)38(26-31(3)4)48(65)67-19)54(15)39(58)27-50(11)47(64)42(33(7)8)57(18)44(61)35(10)53(14)49(66)68-29-36-23-21-20-22-24-36/h20-24,30-35,37-38,41-42H,25-29H2,1-19H3/t34-,35-,37-,38-,41-,42-/m0/s1
InChIKeyZQRNIIHJCVMABQ-CNMGGDOHSA-N
MW959.24 g/mol
LogP3.29
Rot. Bonds24

About methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate

methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate (PubChem CID 22296325) has the molecular formula C49H82N8O11 and a molecular weight of 959.24 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate
PubChem CID22296325
Molecular FormulaC49H82N8O11
Molecular Weight959.24 g/mol
Exact Mass958.61
IUPAC Namemethyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C49H82N8O11/c1-30(2)25-37(45(62)52(13)34(9)43(60)56(17)41(32(5)6)46(63)51(12)28-40(59)55(16)38(26-31(3)4)48(65)67-19)54(15)39(58)27-50(11)47(64)42(33(7)8)57(18)44(61)35(10)53(14)49(66)68-29-36-23-21-20-22-24-36/h20-24,30-35,37-38,41-42H,25-29H2,1-19H3/t34-,35-,37-,38-,41-,42-/m0/s1
InChIKeyZQRNIIHJCVMABQ-CNMGGDOHSA-N
XLogP3.29
TPSA198.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.24
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate with MolForge

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Related Compounds

methyl 4-methyl-2-[methyl-[2-[methyl-[3-methyl-2-[methyl-[2-[methyl-[4-methyl-2-[methyl-[2-[methyl-[3-methyl-2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate
CID 630526
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 159301489
(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 175780795
(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
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
CID 46193688
[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
CID 10685811
methyl (2S)-2-[methyl-[(2S,3S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoyl]amino]-3-phenylpropanoate
CID 175780814
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
(3S)-2-[[2-[[2-[[2-[[(2S)-2-formamido-3-phenylpropanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]-methylamino]acetyl]-methylamino]-3-methylpentanamide
CID 171520813
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]pentanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate
CID 10725207
CID 87647467
CID 87647467

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate (CID 22296325) is methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate?
The InChIKey is ZQRNIIHJCVMABQ-CNMGGDOHSA-N. The full InChI is InChI=1S/C49H82N8O11/c1-30(2)25-37(45(62)52(13)34(9)43(60)56(17)41(32(5)6)46(63)51(12)28-40(59)55(16)38(26-31(3)4)48(65)67-19)54(15)39(58)27-50(11)47(64)42(33(7)8)57(18)44(61)35(10)53(14)49(66)68-29-36-23-21-20-22-24-36/h20-24,30-35,37-38,41-42H,25-29H2,1-19H3/t34-,35-,37-,38-,41-,42-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate has a molecular weight of 959.24 g/mol, XLogP of 3.29, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-4-methyl-2-[methyl-[2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]acetyl]amino]pentanoate is sourced from PubChem (CID 22296325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).