4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid

C30H38N4O9 — CID 10507762

IUPAC4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCNC(=O)CCC(=O)O)C(=O)NCC(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H38N4O9/c1-30(2,3)43-29(41)33-22(16-17-31-23(35)14-15-25(37)38)28(40)32-18-26(39)42-19-24(36)34-27(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22,27H,14-19H2,1-3H3,(H,31,35)(H,32,40)(H,33,41)(H,34,36)(H,37,38)/t22-/m0/s1
InChIKeyDIOFINKYDCVZQG-QFIPXVFZSA-N
MW598.65 g/mol
LogP1.82
Rot. Bonds15

About 4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid

4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid (PubChem CID 10507762) has the molecular formula C30H38N4O9 and a molecular weight of 598.65 g/mol. Its IUPAC name is 4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid
PubChem CID10507762
Molecular FormulaC30H38N4O9
Molecular Weight598.65 g/mol
Exact Mass598.26
IUPAC Name4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCNC(=O)CCC(=O)O)C(=O)NCC(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H38N4O9/c1-30(2,3)43-29(41)33-22(16-17-31-23(35)14-15-25(37)38)28(40)32-18-26(39)42-19-24(36)34-27(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22,27H,14-19H2,1-3H3,(H,31,35)(H,32,40)(H,33,41)(H,34,36)(H,37,38)/t22-/m0/s1
InChIKeyDIOFINKYDCVZQG-QFIPXVFZSA-N
XLogP1.82
TPSA189.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.65
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

6-[[(5S)-6-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-oxohexyl]amino]-6-oxohexanoic acid
CID 10557383
[(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate
CID 10762986
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
tert-butyl N-[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]carbamate
CID 59689146
tert-butyl N-[1-(benzylamino)-4-(ethoxycarbonylamino)-1-oxobutan-2-yl]carbamate
CID 142973690
(4S)-5-[[4-[[[(2R)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]methyl]phenyl]methylamino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 58671512
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
benzyl (4S)-4-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoate
CID 102113692
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid
CID 70257957
tert-butyl N-[(1S)-2-[2-[[10-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]ethylamino]-10-oxodeca-4,6-diynoyl]amino]ethylamino]-2-oxo-1-phenylethyl]carbamate
CID 153190765

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid (CID 10507762) is 4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid is CC(C)(C)OC(=O)N[C@@H](CCNC(=O)CCC(=O)O)C(=O)NCC(=O)OCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid?
The InChIKey is DIOFINKYDCVZQG-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H38N4O9/c1-30(2,3)43-29(41)33-22(16-17-31-23(35)14-15-25(37)38)28(40)32-18-26(39)42-19-24(36)34-27(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22,27H,14-19H2,1-3H3,(H,31,35)(H,32,40)(H,33,41)(H,34,36)(H,37,38)/t22-/m0/s1.
What are the key properties of 4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid?
4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid has a molecular weight of 598.65 g/mol, XLogP of 1.82, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-4-[[2-[2-(benzhydrylamino)-2-oxoethoxy]-2-oxoethyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10507762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).