(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

C56H65ClN4O18 — CID 161043533

IUPAC(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
SMILESC=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(CO)cc1)C(C)C.C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H32N2O9.C21H29NO5.C7H4ClNO4/c1-5-14-37-26(32)16-24(18(2)3)27(33)29-19(4)25(31)15-20-6-8-21(9-7-20)17-38-28(34)39-23-12-10-22(11-13-23)30(35)36;1-5-10-27-20(25)12-18(14(2)3)21(26)22-15(4)19(24)11-16-6-8-17(13-23)9-7-16;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h5-13,18-19,24H,1,14-17H2,2-4H3,(H,29,33);5-9,14-15,18,23H,1,10-13H2,2-4H3,(H,22,26);1-4H/t19-,24-;15-,18-;/m00./s1
InChIKeyUBESDYCSFWZHOR-VLLRCLAASA-N
MW1117.60 g/mol
LogP8.84
Rot. Bonds27

About (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

(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 (PubChem CID 161043533) has the molecular formula C56H65ClN4O18 and a molecular weight of 1117.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161043533
Molecular FormulaC56H65ClN4O18
Molecular Weight1117.60 g/mol
Exact Mass1116.40
IUPAC Name(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
SMILESC=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(CO)cc1)C(C)C.C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H32N2O9.C21H29NO5.C7H4ClNO4/c1-5-14-37-26(32)16-24(18(2)3)27(33)29-19(4)25(31)15-20-6-8-21(9-7-20)17-38-28(34)39-23-12-10-22(11-13-23)30(35)36;1-5-10-27-20(25)12-18(14(2)3)21(26)22-15(4)19(24)11-16-6-8-17(13-23)9-7-16;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h5-13,18-19,24H,1,14-17H2,2-4H3,(H,29,33);5-9,14-15,18,23H,1,10-13H2,2-4H3,(H,22,26);1-4H/t19-,24-;15-,18-;/m00./s1
InChIKeyUBESDYCSFWZHOR-VLLRCLAASA-N
XLogP8.84
TPSA313.28 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.60
LogP ≤ 58.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(3S)-3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]-2-oxobutyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157277344
9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 140783783
(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,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 158514363
[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 157471698
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605
(4-nitrophenyl)methyl prop-2-enyl carbonate
CID 66609999
[4-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118546404
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-propan-2-ylpentanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 159196065
2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid
CID 175556752
[4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-6-(prop-2-enoxycarbonylamino)hexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 75412317
[4-(prop-2-enoxycarbonyloxymethyl)phenyl] prop-2-enyl carbonate
CID 66614557

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(CO)cc1)C(C)C.C=CCOC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)C(C)C.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (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?
The InChIKey is UBESDYCSFWZHOR-VLLRCLAASA-N. The full InChI is InChI=1S/C28H32N2O9.C21H29NO5.C7H4ClNO4/c1-5-14-37-26(32)16-24(18(2)3)27(33)29-19(4)25(31)15-20-6-8-21(9-7-20)17-38-28(34)39-23-12-10-22(11-13-23)30(35)36;1-5-10-27-20(25)12-18(14(2)3)21(26)22-15(4)19(24)11-16-6-8-17(13-23)9-7-16;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h5-13,18-19,24H,1,14-17H2,2-4H3,(H,29,33);5-9,14-15,18,23H,1,10-13H2,2-4H3,(H,22,26);1-4H/t19-,24-;15-,18-;/m00./s1.
What are the key properties of (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?
(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 has a molecular weight of 1117.60 g/mol, XLogP of 8.84, 27 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161043533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).