N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide

C46H68N6O4S2 — CID 58732276

IUPACN-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide
SMILESCC(C)C[C@H](C)C(=O)Nc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)[C@@H](N)CC(C)C)c3SCCN)c2)c1SCCN
InChIInChI=1S/C46H68N6O4S2/c1-27(2)19-29(5)42(54)50-36-24-33(45(6,7)8)22-32(40(36)57-17-15-47)23-39(53)30-13-12-14-31(21-30)43(55)51-37-25-34(46(9,10)11)26-38(41(37)58-18-16-48)52-44(56)35(49)20-28(3)4/h12-14,21-22,24-29,35H,15-20,23,47-49H2,1-11H3,(H,50,54)(H,51,55)(H,52,56)/t29-,35-/m0/s1
InChIKeyYAMFDBUNDPAKAJ-YTWZBVJHSA-N
MW833.22 g/mol
LogP8.99
Rot. Bonds19

About N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide

N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide (PubChem CID 58732276) has the molecular formula C46H68N6O4S2 and a molecular weight of 833.22 g/mol. Its IUPAC name is N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide.

Molecular Properties

Compound NameN-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide
PubChem CID58732276
Molecular FormulaC46H68N6O4S2
Molecular Weight833.22 g/mol
Exact Mass832.47
IUPAC NameN-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide
SMILESCC(C)C[C@H](C)C(=O)Nc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)[C@@H](N)CC(C)C)c3SCCN)c2)c1SCCN
InChIInChI=1S/C46H68N6O4S2/c1-27(2)19-29(5)42(54)50-36-24-33(45(6,7)8)22-32(40(36)57-17-15-47)23-39(53)30-13-12-14-31(21-30)43(55)51-37-25-34(46(9,10)11)26-38(41(37)58-18-16-48)52-44(56)35(49)20-28(3)4/h12-14,21-22,24-29,35H,15-20,23,47-49H2,1-11H3,(H,50,54)(H,51,55)(H,52,56)/t29-,35-/m0/s1
InChIKeyYAMFDBUNDPAKAJ-YTWZBVJHSA-N
XLogP8.99
TPSA182.43 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.22
LogP ≤ 58.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide?
The IUPAC name of N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide (CID 58732276) is N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide.
What is the SMILES notation for N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide?
The canonical SMILES for N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide is CC(C)C[C@H](C)C(=O)Nc1cc(C(C)(C)C)cc(CC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)[C@@H](N)CC(C)C)c3SCCN)c2)c1SCCN.
What is the InChIKey of N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide?
The InChIKey is YAMFDBUNDPAKAJ-YTWZBVJHSA-N. The full InChI is InChI=1S/C46H68N6O4S2/c1-27(2)19-29(5)42(54)50-36-24-33(45(6,7)8)22-32(40(36)57-17-15-47)23-39(53)30-13-12-14-31(21-30)43(55)51-37-25-34(46(9,10)11)26-38(41(37)58-18-16-48)52-44(56)35(49)20-28(3)4/h12-14,21-22,24-29,35H,15-20,23,47-49H2,1-11H3,(H,50,54)(H,51,55)(H,52,56)/t29-,35-/m0/s1.
What are the key properties of N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide?
N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide has a molecular weight of 833.22 g/mol, XLogP of 8.99, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylsulfanyl)-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-tert-butylphenyl]-3-[2-[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[[(2S)-2,4-dimethylpentanoyl]amino]phenyl]acetyl]benzamide is sourced from PubChem (CID 58732276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).