4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid

C26H40N4O8 — CID 175214177

IUPAC4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid
SMILESCC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)Nc1ccc(COC(=O)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C26H40N4O8/c1-16(2)21(29-24(35)38-26(4,5)6)23(34)27-17(3)22(33)28-19-12-10-18(11-13-19)15-37-25(36)30(7)14-8-9-20(31)32/h10-13,16-17,21H,8-9,14-15H2,1-7H3,(H,27,34)(H,28,33)(H,29,35)(H,31,32)
InChIKeyLODSGSMDAIDRHH-UHFFFAOYSA-N
MW536.63 g/mol
LogP3.11
Rot. Bonds12

About 4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid

4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid (PubChem CID 175214177) has the molecular formula C26H40N4O8 and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid
PubChem CID175214177
Molecular FormulaC26H40N4O8
Molecular Weight536.63 g/mol
Exact Mass536.28
IUPAC Name4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid
SMILESCC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)Nc1ccc(COC(=O)N(C)CCCC(=O)O)cc1
InChIInChI=1S/C26H40N4O8/c1-16(2)21(29-24(35)38-26(4,5)6)23(34)27-17(3)22(33)28-19-12-10-18(11-13-19)15-37-25(36)30(7)14-8-9-20(31)32/h10-13,16-17,21H,8-9,14-15H2,1-7H3,(H,27,34)(H,28,33)(H,29,35)(H,31,32)
InChIKeyLODSGSMDAIDRHH-UHFFFAOYSA-N
XLogP3.11
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(prop-2-ynylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 130361296
tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate
CID 177053257
[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoylamino]phenyl]methyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate;propane
CID 176555981
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 166778912
(4S)-5-[4-(bromomethyl)anilino]-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
CID 174913092
5-[4-(bromomethyl)anilino]-4-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoic acid
CID 174913093
(2S)-2-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoic acid
CID 145301861
[4-[[(2S)-2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171770835
[4-[[(2S)-2-[[(2S)-2-formamido-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-ethylcarbamate
CID 167041985

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid (CID 175214177) is 4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid is CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)Nc1ccc(COC(=O)N(C)CCCC(=O)O)cc1.
What is the InChIKey of 4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid?
The InChIKey is LODSGSMDAIDRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O8/c1-16(2)21(29-24(35)38-26(4,5)6)23(34)27-17(3)22(33)28-19-12-10-18(11-13-19)15-37-25(36)30(7)14-8-9-20(31)32/h10-13,16-17,21H,8-9,14-15H2,1-7H3,(H,27,34)(H,28,33)(H,29,35)(H,31,32).
What are the key properties of 4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid?
4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid has a molecular weight of 536.63 g/mol, XLogP of 3.11, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 175214177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).