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

C36H43FN6O10 — CID 118184613

IUPAC[4-[[(Z,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)/C(F)=C/C(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C36H43FN6O10/c1-23(2)33(41-30(44)8-4-3-5-20-42-31(45)17-18-32(42)46)29(37)21-25(7-6-19-39-35(38)48)34(47)40-26-11-9-24(10-12-26)22-52-36(49)53-28-15-13-27(14-16-28)43(50)51/h9-18,21,23,25,33H,3-8,19-20,22H2,1-2H3,(H,40,47)(H,41,44)(H3,38,39,48)/b29-21-/t25?,33-/m0/s1
InChIKeySGDVOKZIUGRLAU-WSVXVXPOSA-N
MW738.77 g/mol
LogP4.79
Rot. Bonds20

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

[4-[[(Z,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 118184613) has the molecular formula C36H43FN6O10 and a molecular weight of 738.77 g/mol. Its IUPAC name is [4-[[(Z,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[4-[[(Z,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID118184613
Molecular FormulaC36H43FN6O10
Molecular Weight738.77 g/mol
Exact Mass738.30
IUPAC Name[4-[[(Z,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)/C(F)=C/C(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C36H43FN6O10/c1-23(2)33(41-30(44)8-4-3-5-20-42-31(45)17-18-32(42)46)29(37)21-25(7-6-19-39-35(38)48)34(47)40-26-11-9-24(10-12-26)22-52-36(49)53-28-15-13-27(14-16-28)43(50)51/h9-18,21,23,25,33H,3-8,19-20,22H2,1-2H3,(H,40,47)(H,41,44)(H3,38,39,48)/b29-21-/t25?,33-/m0/s1
InChIKeySGDVOKZIUGRLAU-WSVXVXPOSA-N
XLogP4.79
TPSA229.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.77
LogP ≤ 54.79
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,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [4-[[(Z,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 118184613) is [4-[[(Z,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [4-[[(Z,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [4-[[(Z,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)/C(F)=C/C(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[[(Z,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is SGDVOKZIUGRLAU-WSVXVXPOSA-N. The full InChI is InChI=1S/C36H43FN6O10/c1-23(2)33(41-30(44)8-4-3-5-20-42-31(45)17-18-32(42)46)29(37)21-25(7-6-19-39-35(38)48)34(47)40-26-11-9-24(10-12-26)22-52-36(49)53-28-15-13-27(14-16-28)43(50)51/h9-18,21,23,25,33H,3-8,19-20,22H2,1-2H3,(H,40,47)(H,41,44)(H3,38,39,48)/b29-21-/t25?,33-/m0/s1.
What are the key properties of [4-[[(Z,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?
[4-[[(Z,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 738.77 g/mol, XLogP of 4.79, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(Z,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-fluoro-6-methylhept-3-enoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 118184613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).