methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H36N4O9S — CID 154627413

IUPACmethyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CSCc1cc(OC)c(OCCCC(=O)NCCN)cc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C23H36N4O9S/c1-23(2,3)36-22(30)26-16(21(29)34-5)14-37-13-15-11-18(33-4)19(12-17(15)27(31)32)35-10-6-7-20(28)25-9-8-24/h11-12,16H,6-10,13-14,24H2,1-5H3,(H,25,28)(H,26,30)
InChIKeyRUDUQNIYACSOEC-UHFFFAOYSA-N
MW544.63 g/mol
LogP2.14
Rot. Bonds15

About methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 154627413) has the molecular formula C23H36N4O9S and a molecular weight of 544.63 g/mol. Its IUPAC name is methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID154627413
Molecular FormulaC23H36N4O9S
Molecular Weight544.63 g/mol
Exact Mass544.22
IUPAC Namemethyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CSCc1cc(OC)c(OCCCC(=O)NCCN)cc1[N+](=O)[O-])NC(=O)OC(C)(C)C
InChIInChI=1S/C23H36N4O9S/c1-23(2,3)36-22(30)26-16(21(29)34-5)14-37-13-15-11-18(33-4)19(12-17(15)27(31)32)35-10-6-7-20(28)25-9-8-24/h11-12,16H,6-10,13-14,24H2,1-5H3,(H,25,28)(H,26,30)
InChIKeyRUDUQNIYACSOEC-UHFFFAOYSA-N
XLogP2.14
TPSA181.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.63
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

Analyze methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

methyl 3-[[5-methoxy-4-[2-(methylamino)ethoxy]-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158177973
methyl 3-[[4-[2-(2-hydroxyethoxy)ethoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154627400
methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 154627460
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
methyl 3-[[4-[4-[[4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-methyloxan-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-methylpropanoate
CID 161110702
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
N-[2-(5-ethyl-2-methoxy-4-nitrophenoxy)ethyl]acetamide
CID 71835191

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 154627413) is methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CSCc1cc(OC)c(OCCCC(=O)NCCN)cc1[N+](=O)[O-])NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RUDUQNIYACSOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O9S/c1-23(2,3)36-22(30)26-16(21(29)34-5)14-37-13-15-11-18(33-4)19(12-17(15)27(31)32)35-10-6-7-20(28)25-9-8-24/h11-12,16H,6-10,13-14,24H2,1-5H3,(H,25,28)(H,26,30).
What are the key properties of methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 544.63 g/mol, XLogP of 2.14, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-5-methoxy-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 154627413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).