[4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C27H32N4O9 — CID 158514363

IUPAC[4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCNC(=O)C[C@H](CC(=O)[C@H](C)NC(=O)C(C)C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H32N4O9/c1-16(2)25(34)29-17(3)23(32)13-19(14-24(33)28-4)26(35)30-20-7-5-18(6-8-20)15-39-27(36)40-22-11-9-21(10-12-22)31(37)38/h5-12,16-17,19H,13-15H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)/t17-,19-/m0/s1
InChIKeyIJTWWIJOYDQECF-HKUYNNGSSA-N
MW556.57 g/mol
LogP3.12
Rot. Bonds13

About [4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 158514363) has the molecular formula C27H32N4O9 and a molecular weight of 556.57 g/mol. Its IUPAC name is [4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID158514363
Molecular FormulaC27H32N4O9
Molecular Weight556.57 g/mol
Exact Mass556.22
IUPAC Name[4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCNC(=O)C[C@H](CC(=O)[C@H](C)NC(=O)C(C)C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C27H32N4O9/c1-16(2)25(34)29-17(3)23(32)13-19(14-24(33)28-4)26(35)30-20-7-5-18(6-8-20)15-39-27(36)40-22-11-9-21(10-12-22)31(37)38/h5-12,16-17,19H,13-15H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)/t17-,19-/m0/s1
InChIKeyIJTWWIJOYDQECF-HKUYNNGSSA-N
XLogP3.12
TPSA183.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-4-amino-2-methyl-4-oxobutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118546404
[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 157471698
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 143845133
[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 178144115
(4-nitrophenyl) [4-[[(2S)-2-[[(2S)-4-oxo-6-(3-oxobutoxy)-2-propan-2-ylhexanoyl]amino]propanoyl]amino]phenyl]methyl carbonate
CID 159044777
[4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 142322329
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605
[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157277344
[4-[[(2S,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 160954158
[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-[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-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 159378805

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 158514363) is [4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CNC(=O)C[C@H](CC(=O)[C@H](C)NC(=O)C(C)C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is IJTWWIJOYDQECF-HKUYNNGSSA-N. The full InChI is InChI=1S/C27H32N4O9/c1-16(2)25(34)29-17(3)23(32)13-19(14-24(33)28-4)26(35)30-20-7-5-18(6-8-20)15-39-27(36)40-22-11-9-21(10-12-22)31(37)38/h5-12,16-17,19H,13-15H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)/t17-,19-/m0/s1.
What are the key properties of [4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 556.57 g/mol, XLogP of 3.12, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 158514363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).