5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide

C52H67N9O5S2 — CID 72823702

IUPAC5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(OCCN)cc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)C(N)Cc4ccccc4)c3SCCN)c2)c(SCCN)c(NC(=O)C(N)Cc2ccccc2)c1
InChIInChI=1S/C52H67N9O5S2/c1-51(2,3)36-28-41(45(67-21-18-54)43(30-36)60-49(64)39(56)23-32-13-9-7-10-14-32)58-47(62)34-25-35(27-38(26-34)66-20-17-53)48(63)59-42-29-37(52(4,5)6)31-44(46(42)68-22-19-55)61-50(65)40(57)24-33-15-11-8-12-16-33/h7-16,25-31,39-40H,17-24,53-57H2,1-6H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)
InChIKeyLSUZNLHSJAFXMO-UHFFFAOYSA-N
MW962.30 g/mol
LogP7.24
Rot. Bonds21

About 5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide

5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide (PubChem CID 72823702) has the molecular formula C52H67N9O5S2 and a molecular weight of 962.30 g/mol. Its IUPAC name is 5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide
PubChem CID72823702
Molecular FormulaC52H67N9O5S2
Molecular Weight962.30 g/mol
Exact Mass961.47
IUPAC Name5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(OCCN)cc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)C(N)Cc4ccccc4)c3SCCN)c2)c(SCCN)c(NC(=O)C(N)Cc2ccccc2)c1
InChIInChI=1S/C52H67N9O5S2/c1-51(2,3)36-28-41(45(67-21-18-54)43(30-36)60-49(64)39(56)23-32-13-9-7-10-14-32)58-47(62)34-25-35(27-38(26-34)66-20-17-53)48(63)59-42-29-37(52(4,5)6)31-44(46(42)68-22-19-55)61-50(65)40(57)24-33-15-11-8-12-16-33/h7-16,25-31,39-40H,17-24,53-57H2,1-6H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)
InChIKeyLSUZNLHSJAFXMO-UHFFFAOYSA-N
XLogP7.24
TPSA255.73 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500962.30
LogP ≤ 57.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Related Compounds

N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide
CID 121371677
3-N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-1-N-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]phenyl]benzene-1,3-dicarboxamide
CID 58732273
1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
CID 11216505
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
(2R)-2-amino-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 78984684
(2S)-2-amino-N-(2-methylphenyl)-3-phenylpropanamide
CID 22691205
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 22691240
2-amino-N-(3-ethoxyphenyl)-3-phenylpropanamide
CID 60927036
4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
CID 158819107
(2S)-2-amino-N-(2,5-difluoro-4-methylphenyl)-3-phenylpropanamide
CID 103586069
2-amino-N-(4-iodo-2-methylphenyl)-3-phenylpropanamide
CID 43708097
2-amino-N-(2,4-difluorophenyl)-3-phenylpropanamide
CID 24708745

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide (CID 72823702) is 5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1cc(NC(=O)c2cc(OCCN)cc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)C(N)Cc4ccccc4)c3SCCN)c2)c(SCCN)c(NC(=O)C(N)Cc2ccccc2)c1.
What is the InChIKey of 5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The InChIKey is LSUZNLHSJAFXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67N9O5S2/c1-51(2,3)36-28-41(45(67-21-18-54)43(30-36)60-49(64)39(56)23-32-13-9-7-10-14-32)58-47(62)34-25-35(27-38(26-34)66-20-17-53)48(63)59-42-29-37(52(4,5)6)31-44(46(42)68-22-19-55)61-50(65)40(57)24-33-15-11-8-12-16-33/h7-16,25-31,39-40H,17-24,53-57H2,1-6H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65).
What are the key properties of 5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide has a molecular weight of 962.30 g/mol, XLogP of 7.24, 21 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[(2-amino-3-phenylpropanoyl)amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 72823702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).