1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid

C32H39N5O11 — CID 131981793

IUPAC1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)CCC(=O)N1CCC(C(=O)O)CC1)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C32H39N5O11/c1-19(2)28(35-26(38)12-13-27(39)36-16-14-22(15-17-36)31(42)43)30(41)33-20(3)29(40)34-23-6-4-21(5-7-23)18-47-32(44)48-25-10-8-24(9-11-25)37(45)46/h4-11,19-20,22,28H,12-18H2,1-3H3,(H,33,41)(H,34,40)(H,35,38)(H,42,43)/t20-,28-/m0/s1
InChIKeyCSRFOLONUMQNBS-MMTVBGGISA-N
MW669.69 g/mol
LogP3.00
Rot. Bonds14

About 1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid

1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid (PubChem CID 131981793) has the molecular formula C32H39N5O11 and a molecular weight of 669.69 g/mol. Its IUPAC name is 1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
PubChem CID131981793
Molecular FormulaC32H39N5O11
Molecular Weight669.69 g/mol
Exact Mass669.26
IUPAC Name1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
SMILESCC(C)[C@H](NC(=O)CCC(=O)N1CCC(C(=O)O)CC1)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C32H39N5O11/c1-19(2)28(35-26(38)12-13-27(39)36-16-14-22(15-17-36)31(42)43)30(41)33-20(3)29(40)34-23-6-4-21(5-7-23)18-47-32(44)48-25-10-8-24(9-11-25)37(45)46/h4-11,19-20,22,28H,12-18H2,1-3H3,(H,33,41)(H,34,40)(H,35,38)(H,42,43)/t20-,28-/m0/s1
InChIKeyCSRFOLONUMQNBS-MMTVBGGISA-N
XLogP3.00
TPSA223.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.69
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2S)-2-[[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 167265373
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 172946341
[4-[[(2S)-2-[[(2S)-3-methyl-2-[[6-(12-methylidene-6,11-dihydrobenzo[c][1]benzazocin-5-yl)-6-oxohexanoyl]amino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 155721361
[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 155721363
[4-[[(2S)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 167313097
[4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 163656101
(4-nitrophenyl) [4-[[(2S)-2-[[(2S)-4-oxo-6-(3-oxobutoxy)-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl carbonate
CID 159044777
[4-[[(2S)-2-[[4-(4-acetylpiperidin-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 145262333
[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 154578402
[4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118509337
[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 157471698
1-[4-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[(3,3-dimethyl-2-oxobutyl)carbamoyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 131981777

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid (CID 131981793) is 1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid is CC(C)[C@H](NC(=O)CCC(=O)N1CCC(C(=O)O)CC1)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?
The InChIKey is CSRFOLONUMQNBS-MMTVBGGISA-N. The full InChI is InChI=1S/C32H39N5O11/c1-19(2)28(35-26(38)12-13-27(39)36-16-14-22(15-17-36)31(42)43)30(41)33-20(3)29(40)34-23-6-4-21(5-7-23)18-47-32(44)48-25-10-8-24(9-11-25)37(45)46/h4-11,19-20,22,28H,12-18H2,1-3H3,(H,33,41)(H,34,40)(H,35,38)(H,42,43)/t20-,28-/m0/s1.
What are the key properties of 1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid?
1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid has a molecular weight of 669.69 g/mol, XLogP of 3.00, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-3-methyl-1-[[(2S)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 131981793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).