1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate

C32H40N6O12S — CID 102108512

IUPAC1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate
SMILESCOc1cc(C(C)OC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCCCC(=O)NCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C32H40N6O12S/c1-19(49-32(42)50-21-11-9-20(10-12-21)37(43)44)22-16-25(47-2)26(17-24(22)38(45)46)48-15-5-8-29(40)34-14-13-33-28(39)7-4-3-6-27-30-23(18-51-27)35-31(41)36-30/h9-12,16-17,19,23,27,30H,3-8,13-15,18H2,1-2H3,(H,33,39)(H,34,40)(H2,35,36,41)
InChIKeyVHQPJYXQAIWDGG-UHFFFAOYSA-N
MW732.77 g/mol
LogP3.91
Rot. Bonds19

About 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate

1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate (PubChem CID 102108512) has the molecular formula C32H40N6O12S and a molecular weight of 732.77 g/mol. Its IUPAC name is 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate
PubChem CID102108512
Molecular FormulaC32H40N6O12S
Molecular Weight732.77 g/mol
Exact Mass732.24
IUPAC Name1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate
SMILESCOc1cc(C(C)OC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCCCC(=O)NCCNC(=O)CCCCC1SCC2NC(=O)NC21
InChIInChI=1S/C32H40N6O12S/c1-19(49-32(42)50-21-11-9-20(10-12-21)37(43)44)22-16-25(47-2)26(17-24(22)38(45)46)48-15-5-8-29(40)34-14-13-33-28(39)7-4-3-6-27-30-23(18-51-27)35-31(41)36-30/h9-12,16-17,19,23,27,30H,3-8,13-15,18H2,1-2H3,(H,33,39)(H,34,40)(H2,35,36,41)
InChIKeyVHQPJYXQAIWDGG-UHFFFAOYSA-N
XLogP3.91
TPSA239.60 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.77
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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'}

Analyze 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate with MolForge

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Related Compounds

4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 11157976
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[5-[4-(4-acetyl-2-methoxy-5-nitrophenoxy)butanoylamino]pentyl]pentanamide
CID 141034003
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid
CID 174238525
1-[5-methoxy-2-nitro-4-[4-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]butoxy]phenyl]ethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 102405389
1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 119058302
methyl 5-[3-[[5-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoyl]amino]propoxy]-2-methoxybenzoate
CID 170342340
methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate
CID 159186888
4-[[4-amino-2-(4-nitrophenyl)sulfanylbenzoyl]amino]-3-methoxy-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 166770742
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)oxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 177473432
N-[5-(4-methylphenoxy)pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58913176
N-[4-[[methoxy-(4-nitrophenoxy)phosphoryl]methyl]phenyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 101099607
1-[4-[4-[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl acetate;ethane
CID 178093800

Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate?
The IUPAC name of 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate (CID 102108512) is 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate?
The canonical SMILES for 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate is COc1cc(C(C)OC(=O)Oc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1OCCCC(=O)NCCNC(=O)CCCCC1SCC2NC(=O)NC21.
What is the InChIKey of 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate?
The InChIKey is VHQPJYXQAIWDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O12S/c1-19(49-32(42)50-21-11-9-20(10-12-21)37(43)44)22-16-25(47-2)26(17-24(22)38(45)46)48-15-5-8-29(40)34-14-13-33-28(39)7-4-3-6-27-30-23(18-51-27)35-31(41)36-30/h9-12,16-17,19,23,27,30H,3-8,13-15,18H2,1-2H3,(H,33,39)(H,34,40)(H2,35,36,41).
What are the key properties of 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate?
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate has a molecular weight of 732.77 g/mol, XLogP of 3.91, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]butoxy]phenyl]ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 102108512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).