(4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate

C33H44N14O8 — CID 167708304

IUPAC(4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate
SMILESCn1cc(CNC(=O)CCC(CCC(=O)NCc2cn(C)nn2)(CCC(=O)NCc2cn(C)nn2)NC(=O)CCCC(=O)Oc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C33H44N14O8/c1-44-20-23(38-41-44)17-34-28(48)11-14-33(15-12-29(49)35-18-24-21-45(2)42-39-24,16-13-30(50)36-19-25-22-46(3)43-40-25)37-31(51)5-4-6-32(52)55-27-9-7-26(8-10-27)47(53)54/h7-10,20-22H,4-6,11-19H2,1-3H3,(H,34,48)(H,35,49)(H,36,50)(H,37,51)
InChIKeyZLDRPKJLUHABSA-UHFFFAOYSA-N
MW764.81 g/mol
LogP0.20
Rot. Bonds22

About (4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate

(4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate (PubChem CID 167708304) has the molecular formula C33H44N14O8 and a molecular weight of 764.81 g/mol. Its IUPAC name is (4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate
PubChem CID167708304
Molecular FormulaC33H44N14O8
Molecular Weight764.81 g/mol
Exact Mass764.35
IUPAC Name(4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate
SMILESCn1cc(CNC(=O)CCC(CCC(=O)NCc2cn(C)nn2)(CCC(=O)NCc2cn(C)nn2)NC(=O)CCCC(=O)Oc2ccc([N+](=O)[O-])cc2)nn1
InChIInChI=1S/C33H44N14O8/c1-44-20-23(38-41-44)17-34-28(48)11-14-33(15-12-29(49)35-18-24-21-45(2)42-39-24,16-13-30(50)36-19-25-22-46(3)43-40-25)37-31(51)5-4-6-32(52)55-27-9-7-26(8-10-27)47(53)54/h7-10,20-22H,4-6,11-19H2,1-3H3,(H,34,48)(H,35,49)(H,36,50)(H,37,51)
InChIKeyZLDRPKJLUHABSA-UHFFFAOYSA-N
XLogP0.20
TPSA277.97 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.81
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate with MolForge

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Related Compounds

ethane;(4-nitrophenyl) 5-[[1-[2-(2-ethoxyethoxy)ethylamino]-1,7-dioxo-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-7-[2-(2-prop-2-ynoxyethoxy)ethylamino]heptan-4-yl]amino]-5-oxopentanoate
CID 169205562
4-amino-4-[3-oxo-3-(prop-2-ynylamino)propyl]-N,N'-bis(prop-2-ynyl)heptanediamide;6-methylideneoxan-2-one;(4-nitrophenyl) 5-[[1,7-dioxo-4-[3-oxo-3-(prop-2-ynylamino)propyl]-1,7-bis(prop-2-ynylamino)heptan-4-yl]amino]-5-oxopentanoate
CID 167698456
ethyl 2-[[(1-methyltriazol-4-yl)methyl-[(4-nitrophenyl)methyl]carbamoyl]amino]acetate
CID 160641881
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) hexacosanoate
CID 10907416
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
1-O-(3-methylbut-2-enyl) 5-O-(4-nitrophenyl) pentanedioate
CID 91695100
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
(4-nitrophenyl) 3-butanoylsulfanylpropanoate
CID 57131365
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-nitrophenyl) 5-nitrooxyhexanoate
CID 87101565

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate?
The IUPAC name of (4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate (CID 167708304) is (4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate.
What is the SMILES notation for (4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate?
The canonical SMILES for (4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate is Cn1cc(CNC(=O)CCC(CCC(=O)NCc2cn(C)nn2)(CCC(=O)NCc2cn(C)nn2)NC(=O)CCCC(=O)Oc2ccc([N+](=O)[O-])cc2)nn1.
What is the InChIKey of (4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate?
The InChIKey is ZLDRPKJLUHABSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N14O8/c1-44-20-23(38-41-44)17-34-28(48)11-14-33(15-12-29(49)35-18-24-21-45(2)42-39-24,16-13-30(50)36-19-25-22-46(3)43-40-25)37-31(51)5-4-6-32(52)55-27-9-7-26(8-10-27)47(53)54/h7-10,20-22H,4-6,11-19H2,1-3H3,(H,34,48)(H,35,49)(H,36,50)(H,37,51).
What are the key properties of (4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate?
(4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate has a molecular weight of 764.81 g/mol, XLogP of 0.20, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 5-[[1,7-bis[(1-methyltriazol-4-yl)methylamino]-4-[3-[(1-methyltriazol-4-yl)methylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 167708304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).