[4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C36H47FN6O8 — CID 118167877

IUPAC[4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](NCCCCCCN1C(=O)C=CC1=O)/C(F)=C/[C@@H](CCCNC(N)=O)CNc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C36H47FN6O8/c1-25(2)34(39-19-5-3-4-6-21-42-32(44)17-18-33(42)45)31(37)22-27(8-7-20-40-35(38)46)23-41-28-11-9-26(10-12-28)24-50-36(47)51-30-15-13-29(14-16-30)43(48)49/h9-18,22,25,27,34,39,41H,3-8,19-21,23-24H2,1-2H3,(H3,38,40,46)/b31-22-/t27-,34+/m1/s1
InChIKeyUYWVOKKVFQVFGH-GDRRUPHBSA-N
MW710.80 g/mol
LogP5.74
Rot. Bonds22

About [4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 118167877) has the molecular formula C36H47FN6O8 and a molecular weight of 710.80 g/mol. Its IUPAC name is [4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID118167877
Molecular FormulaC36H47FN6O8
Molecular Weight710.80 g/mol
Exact Mass710.34
IUPAC Name[4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](NCCCCCCN1C(=O)C=CC1=O)/C(F)=C/[C@@H](CCCNC(N)=O)CNc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C36H47FN6O8/c1-25(2)34(39-19-5-3-4-6-21-42-32(44)17-18-33(42)45)31(37)22-27(8-7-20-40-35(38)46)23-41-28-11-9-26(10-12-28)24-50-36(47)51-30-15-13-29(14-16-30)43(48)49/h9-18,22,25,27,34,39,41H,3-8,19-21,23-24H2,1-2H3,(H3,38,40,46)/b31-22-/t27-,34+/m1/s1
InChIKeyUYWVOKKVFQVFGH-GDRRUPHBSA-N
XLogP5.74
TPSA195.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 118167877) is [4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](NCCCCCCN1C(=O)C=CC1=O)/C(F)=C/[C@@H](CCCNC(N)=O)CNc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is UYWVOKKVFQVFGH-GDRRUPHBSA-N. The full InChI is InChI=1S/C36H47FN6O8/c1-25(2)34(39-19-5-3-4-6-21-42-32(44)17-18-33(42)45)31(37)22-27(8-7-20-40-35(38)46)23-41-28-11-9-26(10-12-28)24-50-36(47)51-30-15-13-29(14-16-30)43(48)49/h9-18,22,25,27,34,39,41H,3-8,19-21,23-24H2,1-2H3,(H3,38,40,46)/b31-22-/t27-,34+/m1/s1.
What are the key properties of [4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 710.80 g/mol, XLogP of 5.74, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z,2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-4-fluoro-6-methylhept-3-enyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 118167877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).