3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid

C83H107N17O26P2S — CID 136859114

IUPAC3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid
SMILESCC(C)CCN(CC(=O)N(CCS(N)(=O)=O)CC(=O)N(CC(N)=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1)C(=O)CN(CCCP(=O)(O)O)C(=O)CN(C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CN(CCCP(=O)(O)O)C(=O)CN(C(=O)CN(CCc1ccccc1)C(=O)CN[C@@H](C)c1ccc([N+](=O)[O-])cc1)[C@@H](C)c1ccc([N+](=O)[O-])cc1)[C@@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C83H107N17O26P2S/c1-57(2)34-39-91(51-78(105)93(42-45-129(85,125)126)54-81(108)94(48-74(84)101)59(4)64-20-28-69(29-21-64)98(113)114)76(103)49-88(37-12-43-127(119,120)121)80(107)56-96(61(6)66-24-32-71(33-25-66)100(117)118)83(110)53-92(41-36-67-46-87-73-17-11-10-16-72(67)73)77(104)50-89(38-13-44-128(122,123)124)79(106)55-95(60(5)65-22-30-70(31-23-65)99(115)116)82(109)52-90(40-35-62-14-8-7-9-15-62)75(102)47-86-58(3)63-18-26-68(27-19-63)97(111)112/h7-11,14-33,46,57-61,86-87H,12-13,34-45,47-56H2,1-6H3,(H2,84,101)(H2,85,125,126)(H2,119,120,121)(H2,122,123,124)/t58-,59-,60-,61-/m0/s1
InChIKeyQVEGXYNTKPGZID-QHIQJLGDSA-N
MW1852.88 g/mol
LogP5.63
Rot. Bonds52

About 3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid

3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid (PubChem CID 136859114) has the molecular formula C83H107N17O26P2S and a molecular weight of 1852.88 g/mol. Its IUPAC name is 3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid
PubChem CID136859114
Molecular FormulaC83H107N17O26P2S
Molecular Weight1852.88 g/mol
Exact Mass1851.68
IUPAC Name3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid
SMILESCC(C)CCN(CC(=O)N(CCS(N)(=O)=O)CC(=O)N(CC(N)=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1)C(=O)CN(CCCP(=O)(O)O)C(=O)CN(C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CN(CCCP(=O)(O)O)C(=O)CN(C(=O)CN(CCc1ccccc1)C(=O)CN[C@@H](C)c1ccc([N+](=O)[O-])cc1)[C@@H](C)c1ccc([N+](=O)[O-])cc1)[C@@H](C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C83H107N17O26P2S/c1-57(2)34-39-91(51-78(105)93(42-45-129(85,125)126)54-81(108)94(48-74(84)101)59(4)64-20-28-69(29-21-64)98(113)114)76(103)49-88(37-12-43-127(119,120)121)80(107)56-96(61(6)66-24-32-71(33-25-66)100(117)118)83(110)53-92(41-36-67-46-87-73-17-11-10-16-72(67)73)77(104)50-89(38-13-44-128(122,123)124)79(106)55-95(60(5)65-22-30-70(31-23-65)99(115)116)82(109)52-90(40-35-62-14-8-7-9-15-62)75(102)47-86-58(3)63-18-26-68(27-19-63)97(111)112/h7-11,14-33,46,57-61,86-87H,12-13,34-45,47-56H2,1-6H3,(H2,84,101)(H2,85,125,126)(H2,119,120,121)(H2,122,123,124)/t58-,59-,60-,61-/m0/s1
InChIKeyQVEGXYNTKPGZID-QHIQJLGDSA-N
XLogP5.63
TPSA601.48 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds52
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001852.88
LogP ≤ 55.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]acetamide
CID 171760767
2-(4-aminobutylamino)-N-[2-[[2-[4-aminobutyl-[2-[[2-[[2-[[2-[[2-[[2-[4-aminobutyl-[2-[4-aminobutyl-[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[2-(1H-imidazol-4-yl)ethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 171760749
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
CID 4136693
N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[2-methylpropyl-[(4-nitrophenyl)carbamoyl]amino]acetamide
CID 4522961
2-[acetyl(2-methylpropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772039
N-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-(3-azidopropyl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-2-[[(1S)-1-phenylethyl]amino]-N-prop-2-ynylacetamide
CID 102380003
N-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-(3-azidopropyl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]amino]-2-oxoethyl]-2-[[(1S)-1-phenylethyl]amino]-N-prop-2-ynylacetamide
CID 102379999
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 42772049
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-bromo-N-(2-methylpropyl)benzamide
CID 42772050
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-phenylpropanamide
CID 4114319
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butylpropanamide
CID 5096553
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-3-nitrobenzamide
CID 3297563

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid?
The IUPAC name of 3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid (CID 136859114) is 3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid.
What is the SMILES notation for 3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid?
The canonical SMILES for 3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid is CC(C)CCN(CC(=O)N(CCS(N)(=O)=O)CC(=O)N(CC(N)=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1)C(=O)CN(CCCP(=O)(O)O)C(=O)CN(C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CN(CCCP(=O)(O)O)C(=O)CN(C(=O)CN(CCc1ccccc1)C(=O)CN[C@@H](C)c1ccc([N+](=O)[O-])cc1)[C@@H](C)c1ccc([N+](=O)[O-])cc1)[C@@H](C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid?
The InChIKey is QVEGXYNTKPGZID-QHIQJLGDSA-N. The full InChI is InChI=1S/C83H107N17O26P2S/c1-57(2)34-39-91(51-78(105)93(42-45-129(85,125)126)54-81(108)94(48-74(84)101)59(4)64-20-28-69(29-21-64)98(113)114)76(103)49-88(37-12-43-127(119,120)121)80(107)56-96(61(6)66-24-32-71(33-25-66)100(117)118)83(110)53-92(41-36-67-46-87-73-17-11-10-16-72(67)73)77(104)50-89(38-13-44-128(122,123)124)79(106)55-95(60(5)65-22-30-70(31-23-65)99(115)116)82(109)52-90(40-35-62-14-8-7-9-15-62)75(102)47-86-58(3)63-18-26-68(27-19-63)97(111)112/h7-11,14-33,46,57-61,86-87H,12-13,34-45,47-56H2,1-6H3,(H2,84,101)(H2,85,125,126)(H2,119,120,121)(H2,122,123,124)/t58-,59-,60-,61-/m0/s1.
What are the key properties of 3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid?
3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid has a molecular weight of 1852.88 g/mol, XLogP of 5.63, 52 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(1S)-1-(4-nitrophenyl)ethyl]amino]-2-oxoethyl]-(2-sulfamoylethyl)amino]-2-oxoethyl]-(3-methylbutyl)amino]-2-oxoethyl]-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]-[2-[[2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]-(2-phenylethyl)amino]acetyl]amino]acetyl]-(3-phosphonopropyl)amino]acetyl]amino]acetyl]-[(1S)-1-(4-nitrophenyl)ethyl]amino]acetyl]amino]propylphosphonic acid is sourced from PubChem (CID 136859114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).