1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide

C58H66N8O4S2 — CID 11722157

IUPAC1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)[C@@H](N)Cc4ccc5ccccc5c4)c3SCCN)c2)c(SCCN)c(NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C58H66N8O4S2/c1-57(2,3)43-31-47(51(71-24-22-59)49(33-43)65-55(69)45(61)28-35-18-20-37-12-7-9-14-39(37)26-35)63-53(67)41-16-11-17-42(30-41)54(68)64-48-32-44(58(4,5)6)34-50(52(48)72-25-23-60)66-56(70)46(62)29-36-19-21-38-13-8-10-15-40(38)27-36/h7-21,26-27,30-34,45-46H,22-25,28-29,59-62H2,1-6H3,(H,63,67)(H,64,68)(H,65,69)(H,66,70)/t45-,46-/m0/s1
InChIKeyBPHNEAICGJQCRD-ZYBCLOSLSA-N
MW1003.35 g/mol
LogP10.21
Rot. Bonds18

About 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide (PubChem CID 11722157) has the molecular formula C58H66N8O4S2 and a molecular weight of 1003.35 g/mol. Its IUPAC name is 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide
PubChem CID11722157
Molecular FormulaC58H66N8O4S2
Molecular Weight1003.35 g/mol
Exact Mass1002.46
IUPAC Name1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)[C@@H](N)Cc4ccc5ccccc5c4)c3SCCN)c2)c(SCCN)c(NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)c1
InChIInChI=1S/C58H66N8O4S2/c1-57(2,3)43-31-47(51(71-24-22-59)49(33-43)65-55(69)45(61)28-35-18-20-37-12-7-9-14-39(37)26-35)63-53(67)41-16-11-17-42(30-41)54(68)64-48-32-44(58(4,5)6)34-50(52(48)72-25-23-60)66-56(70)46(62)29-36-19-21-38-13-8-10-15-40(38)27-36/h7-21,26-27,30-34,45-46H,22-25,28-29,59-62H2,1-6H3,(H,63,67)(H,64,68)(H,65,69)(H,66,70)/t45-,46-/m0/s1
InChIKeyBPHNEAICGJQCRD-ZYBCLOSLSA-N
XLogP10.21
TPSA220.48 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.35
LogP ≤ 510.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide (CID 11722157) is 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)[C@@H](N)Cc4ccc5ccccc5c4)c3SCCN)c2)c(SCCN)c(NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)c1.
What is the InChIKey of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
The InChIKey is BPHNEAICGJQCRD-ZYBCLOSLSA-N. The full InChI is InChI=1S/C58H66N8O4S2/c1-57(2,3)43-31-47(51(71-24-22-59)49(33-43)65-55(69)45(61)28-35-18-20-37-12-7-9-14-39(37)26-35)63-53(67)41-16-11-17-42(30-41)54(68)64-48-32-44(58(4,5)6)34-50(52(48)72-25-23-60)66-56(70)46(62)29-36-19-21-38-13-8-10-15-40(38)27-36/h7-21,26-27,30-34,45-46H,22-25,28-29,59-62H2,1-6H3,(H,63,67)(H,64,68)(H,65,69)(H,66,70)/t45-,46-/m0/s1.
What are the key properties of 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide has a molecular weight of 1003.35 g/mol, XLogP of 10.21, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-5-tert-butylphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11722157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).