benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate

C37H42N4O7 — CID 177053257

IUPACbenzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COc2cc3ccccc3nc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C37H42N4O7/c1-23(2)31(41-36(45)48-37(4,5)6)34(43)38-24(3)33(42)39-28-18-16-26(17-19-28)21-46-30-20-27-14-10-11-15-29(27)40-32(30)35(44)47-22-25-12-8-7-9-13-25/h7-20,23-24,31H,21-22H2,1-6H3,(H,38,43)(H,39,42)(H,41,45)/t24-,31-/m0/s1
InChIKeyCTZLKKYUCLHOCV-DLLPINGYSA-N
MW654.76 g/mol
LogP6.16
Rot. Bonds12

About benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate

benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate (PubChem CID 177053257) has the molecular formula C37H42N4O7 and a molecular weight of 654.76 g/mol. Its IUPAC name is benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate
PubChem CID177053257
Molecular FormulaC37H42N4O7
Molecular Weight654.76 g/mol
Exact Mass654.31
IUPAC Namebenzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COc2cc3ccccc3nc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C37H42N4O7/c1-23(2)31(41-36(45)48-37(4,5)6)34(43)38-24(3)33(42)39-28-18-16-26(17-19-28)21-46-30-20-27-14-10-11-15-29(27)40-32(30)35(44)47-22-25-12-8-7-9-13-25/h7-20,23-24,31H,21-22H2,1-6H3,(H,38,43)(H,39,42)(H,41,45)/t24-,31-/m0/s1
InChIKeyCTZLKKYUCLHOCV-DLLPINGYSA-N
XLogP6.16
TPSA144.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 164512763
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
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
benzyl 5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]thiophene-2-carboxylate
CID 164741231
4-[methyl-[[4-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]phenyl]methoxycarbonyl]amino]butanoic acid
CID 175214177
tert-butyl N-[1-oxo-1-[(6-phenylmethoxy-3-pyridinyl)amino]propan-2-yl]carbamate
CID 55960876
methyl 5-[[(4S)-5-methoxy-5-oxo-4-(phenylmethoxycarbonylamino)pentyl]amino]-2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]benzoate
CID 164741029
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[1-[[(2S)-1-[4-[[8-(chloromethyl)-2-methyl-7,8-dihydro-6H-pyrrolo[3,2-e][1,3]benzoxazol-4-yl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154664738
benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate
CID 14304942
1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate
CID 138706364
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylhydrazinyl)propan-2-yl]amino]butan-2-yl]carbamate
CID 11047099

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate?
The IUPAC name of 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) is benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate.
What is the SMILES notation for benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate?
The canonical SMILES for benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc(COc2cc3ccccc3nc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate?
The InChIKey is CTZLKKYUCLHOCV-DLLPINGYSA-N. The full InChI is InChI=1S/C37H42N4O7/c1-23(2)31(41-36(45)48-37(4,5)6)34(43)38-24(3)33(42)39-28-18-16-26(17-19-28)21-46-30-20-27-14-10-11-15-29(27)40-32(30)35(44)47-22-25-12-8-7-9-13-25/h7-20,23-24,31H,21-22H2,1-6H3,(H,38,43)(H,39,42)(H,41,45)/t24-,31-/m0/s1.
What are the key properties of benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate?
benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate has a molecular weight of 654.76 g/mol, XLogP of 6.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]methoxy]quinoline-2-carboxylate is sourced from PubChem (CID 177053257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).