[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate

C29H29N3O10 — CID 157277344

IUPAC[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC[C@H](CC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H29N3O10/c1-18(15-23(33)13-14-31-26(35)11-12-27(31)36)28(37)30-19(2)25(34)16-20-3-5-21(6-4-20)17-41-29(38)42-24-9-7-22(8-10-24)32(39)40/h3-12,18-19H,13-17H2,1-2H3,(H,30,37)/t18-,19+/m1/s1
InChIKeyAISXOZVIROGHBV-MOPGFXCFSA-N
MW579.56 g/mol
LogP2.84
Rot. Bonds14

About [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate

[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 157277344) has the molecular formula C29H29N3O10 and a molecular weight of 579.56 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID157277344
Molecular FormulaC29H29N3O10
Molecular Weight579.56 g/mol
Exact Mass579.19
IUPAC Name[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate
SMILESC[C@H](CC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C29H29N3O10/c1-18(15-23(33)13-14-31-26(35)11-12-27(31)36)28(37)30-19(2)25(34)16-20-3-5-21(6-4-20)17-41-29(38)42-24-9-7-22(8-10-24)32(39)40/h3-12,18-19H,13-17H2,1-2H3,(H,30,37)/t18-,19+/m1/s1
InChIKeyAISXOZVIROGHBV-MOPGFXCFSA-N
XLogP2.84
TPSA179.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl 2-(4-nitrophenyl)acetate
CID 159270762
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157273647
[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-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 157471698
(4-nitrophenyl) carbonochloridate;prop-2-enyl (3S)-3-[[(2S)-4-[4-(hydroxymethyl)phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-4-methyl-3-[[(2S)-4-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 161043533
[4-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118546404
[4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy-di(propan-2-yl)silyl]oxyphenyl]methyl (4-nitrophenyl) carbonate
CID 171109590
[4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 158514363
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118449243
[10-(2,5-dioxopyrrol-1-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxodecyl] 13-(carbamoylamino)-10-[2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]acetyl]-5,8-dioxo-7-propan-2-yltridecanoate;ethene
CID 167682304
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 163384667
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate (CID 157277344) is [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate is C[C@H](CC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is AISXOZVIROGHBV-MOPGFXCFSA-N. The full InChI is InChI=1S/C29H29N3O10/c1-18(15-23(33)13-14-31-26(35)11-12-27(31)36)28(37)30-19(2)25(34)16-20-3-5-21(6-4-20)17-41-29(38)42-24-9-7-22(8-10-24)32(39)40/h3-12,18-19H,13-17H2,1-2H3,(H,30,37)/t18-,19+/m1/s1.
What are the key properties of [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 579.56 g/mol, XLogP of 2.84, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 157277344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).