5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C94H119BrClN17O24S — CID 162674355

About 5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 162674355) has the molecular formula C94H119BrClN17O24S and a molecular weight of 2018.50 g/mol. Its IUPAC name is 5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 162674355
• Molecular Formula: C94H119BrClN17O24S
• Molecular Weight: 2018.50 g/mol
• Exact Mass: 2015.72
• IUPAC Name: 5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Br)c(Cl)c1)C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(C)(C)C
• InChI: InChI=1S/C94H119BrClN17O24S/c1-12-46(3)74(108-90(134)78(94(9,10)11)112-88(132)75(47(4)13-2)109-89(133)77(93(6,7)8)111-80(124)50-21-30-60(95)61(96)38-50)87(131)110-76(48(5)114)86(130)100-44-70(118)113-36-16-18-67(113)85(129)107-66(40-52-43-98-45-101-52)84(128)105-63(31-33-71(119)120)81(125)104-64(32-34-72(121)122)82(126)106-65(37-49-19-23-53(115)24-20-49)83(127)103-62(79(97)123)17-14-15-35-99-92(138)102-51-22-27-56(59(39-51)91(135)136)73-57-28-25-54(116)41-68(57)137-69-42-55(117)26-29-58(69)73/h19-30,38-39,41-43,45-48,62-67,74-78,114-116H,12-18,31-37,40,44H2,1-11H3,(H2,97,123)(H,98,101)(H,100,130)(H,103,127)(H,104,125)(H,105,128)(H,106,126)(H,107,129)(H,108,134)(H,109,133)(H,110,131)(H,111,124)(H,112,132)(H,119,120)(H,121,122)(H,135,136)(H2,99,102,138)/t46-,47-,48+,62-,63-,64-,65-,66-,67-,74-,75-,76-,77+,78+/m0/s1
• InChIKey: AMIMBCIMBKSQCF-PLJXDYDCSA-N
• XLogP: 4.80
• TPSA: 639.04 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 47
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2018.50
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 162674355) is 5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Br)c(Cl)c1)C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(C)(C)C.

What is the InChIKey of 5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is AMIMBCIMBKSQCF-PLJXDYDCSA-N. The full InChI is InChI=1S/C94H119BrClN17O24S/c1-12-46(3)74(108-90(134)78(94(9,10)11)112-88(132)75(47(4)13-2)109-89(133)77(93(6,7)8)111-80(124)50-21-30-60(95)61(96)38-50)87(131)110-76(48(5)114)86(130)100-44-70(118)113-36-16-18-67(113)85(129)107-66(40-52-43-98-45-101-52)84(128)105-63(31-33-71(119)120)81(125)104-64(32-34-72(121)122)82(126)106-65(37-49-19-23-53(115)24-20-49)83(127)103-62(79(97)123)17-14-15-35-99-92(138)102-51-22-27-56(59(39-51)91(135)136)73-57-28-25-54(116)41-68(57)137-69-42-55(117)26-29-58(69)73/h19-30,38-39,41-43,45-48,62-67,74-78,114-116H,12-18,31-37,40,44H2,1-11H3,(H2,97,123)(H,98,101)(H,100,130)(H,103,127)(H,104,125)(H,105,128)(H,106,126)(H,107,129)(H,108,134)(H,109,133)(H,110,131)(H,111,124)(H,112,132)(H,119,120)(H,121,122)(H,135,136)(H2,99,102,138)/t46-,47-,48+,62-,63-,64-,65-,66-,67-,74-,75-,76-,77+,78+/m0/s1.

What are the key properties of 5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 2018.50 g/mol, XLogP of 4.80, 47 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(4-bromo-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 162674355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).