3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide

C36H55N11O17 — CID 11981246

IUPAC3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide
SMILESCN(O)C(=O)CNC(=O)CCOCC(COCCC(=O)NCC(=O)N(C)O)(COCCC(=O)NCC(=O)N(C)O)COCCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C36H55N11O17/c1-42(55)31(52)18-37-27(48)6-14-60-21-36(22-61-15-7-28(49)38-19-32(53)43(2)56,23-62-16-8-29(50)39-20-33(54)44(3)57)24-63-17-9-30(51)46-12-10-45(11-13-46)25-4-5-26(47(58)59)35-34(25)40-64-41-35/h4-5,55-57H,6-24H2,1-3H3,(H,37,48)(H,38,49)(H,39,50)
InChIKeyUMNMASIQXJMOHN-UHFFFAOYSA-N
MW913.90 g/mol
LogP-2.72
Rot. Bonds28

About 3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide

3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide (PubChem CID 11981246) has the molecular formula C36H55N11O17 and a molecular weight of 913.90 g/mol. Its IUPAC name is 3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide
PubChem CID11981246
Molecular FormulaC36H55N11O17
Molecular Weight913.90 g/mol
Exact Mass913.38
IUPAC Name3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide
SMILESCN(O)C(=O)CNC(=O)CCOCC(COCCC(=O)NCC(=O)N(C)O)(COCCC(=O)NCC(=O)N(C)O)COCCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C36H55N11O17/c1-42(55)31(52)18-37-27(48)6-14-60-21-36(22-61-15-7-28(49)38-19-32(53)43(2)56,23-62-16-8-29(50)39-20-33(54)44(3)57)24-63-17-9-30(51)46-12-10-45(11-13-46)25-4-5-26(47(58)59)35-34(25)40-64-41-35/h4-5,55-57H,6-24H2,1-3H3,(H,37,48)(H,38,49)(H,39,50)
InChIKeyUMNMASIQXJMOHN-UHFFFAOYSA-N
XLogP-2.72
TPSA351.45 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.90
LogP ≤ 5-2.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide?
The IUPAC name of 3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide (CID 11981246) is 3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide.
What is the SMILES notation for 3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide?
The canonical SMILES for 3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide is CN(O)C(=O)CNC(=O)CCOCC(COCCC(=O)NCC(=O)N(C)O)(COCCC(=O)NCC(=O)N(C)O)COCCC(=O)N1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1.
What is the InChIKey of 3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide?
The InChIKey is UMNMASIQXJMOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N11O17/c1-42(55)31(52)18-37-27(48)6-14-60-21-36(22-61-15-7-28(49)38-19-32(53)43(2)56,23-62-16-8-29(50)39-20-33(54)44(3)57)24-63-17-9-30(51)46-12-10-45(11-13-46)25-4-5-26(47(58)59)35-34(25)40-64-41-35/h4-5,55-57H,6-24H2,1-3H3,(H,37,48)(H,38,49)(H,39,50).
What are the key properties of 3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide?
3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide has a molecular weight of 913.90 g/mol, XLogP of -2.72, 28 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis[[3-[[2-[hydroxy(methyl)amino]-2-oxoethyl]amino]-3-oxopropoxy]methyl]-3-[3-[4-(4-nitro-2,1,3-benzoxadiazol-7-yl)piperazin-1-yl]-3-oxopropoxy]propoxy]-N-[2-[hydroxy(methyl)amino]-2-oxoethyl]propanamide is sourced from PubChem (CID 11981246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).