(2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C86H124N24O22S2 — CID 44585772

About (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 44585772) has the molecular formula C86H124N24O22S2 and a molecular weight of 1910.22 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 44585772
• Molecular Formula: C86H124N24O22S2
• Molecular Weight: 1910.22 g/mol
• Exact Mass: 1908.88
• IUPAC Name: (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)C(C)(C)S
• InChI: InChI=1S/C86H124N24O22S2/c1-45(2)33-63(80(127)104-59(36-50-24-26-52(112)27-25-50)83(130)110-32-15-22-61(110)79(126)105-60(43-133)78(125)103-58(38-65(89)114)73(120)96-42-68(117)109-31-16-23-62(109)84(131)132)108(7)67(116)41-95-71(118)46(3)98-75(122)55(34-48-17-10-8-11-18-48)102-76(123)57(37-51-39-92-44-97-51)99-66(115)40-94-81(128)69(47(4)111)106-82(129)70(86(5,6)134)107-77(124)56(35-49-19-12-9-13-20-49)101-74(121)54(21-14-30-93-85(90)91)100-72(119)53(87)28-29-64(88)113/h8-13,17-20,24-27,39,44-47,53-63,69-70,111-112,133-134H,14-16,21-23,28-38,40-43,87H2,1-7H3,(H2,88,113)(H2,89,114)(H,92,97)(H,94,128)(H,95,118)(H,96,120)(H,98,122)(H,99,115)(H,100,119)(H,101,121)(H,102,123)(H,103,125)(H,104,127)(H,105,126)(H,106,129)(H,107,124)(H,131,132)(H4,90,91,93)/t46-,47-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,69+,70-/m1/s1
• InChIKey: LNXBOPHNGVFQHY-UODRXTJASA-N
• XLogP: -6.71
• TPSA: 719.77 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 26
• Rotatable Bonds: 53
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1910.22
LogP ≤ 5	-6.71
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 44585772) is (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)C(C)(C)S.

What is the InChIKey of (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is LNXBOPHNGVFQHY-UODRXTJASA-N. The full InChI is InChI=1S/C86H124N24O22S2/c1-45(2)33-63(80(127)104-59(36-50-24-26-52(112)27-25-50)83(130)110-32-15-22-61(110)79(126)105-60(43-133)78(125)103-58(38-65(89)114)73(120)96-42-68(117)109-31-16-23-62(109)84(131)132)108(7)67(116)41-95-71(118)46(3)98-75(122)55(34-48-17-10-8-11-18-48)102-76(123)57(37-51-39-92-44-97-51)99-66(115)40-94-81(128)69(47(4)111)106-82(129)70(86(5,6)134)107-77(124)56(35-49-19-12-9-13-20-49)101-74(121)54(21-14-30-93-85(90)91)100-72(119)53(87)28-29-64(88)113/h8-13,17-20,24-27,39,44-47,53-63,69-70,111-112,133-134H,14-16,21-23,28-38,40-43,87H2,1-7H3,(H2,88,113)(H2,89,114)(H,92,97)(H,94,128)(H,95,118)(H,96,120)(H,98,122)(H,99,115)(H,100,119)(H,101,121)(H,102,123)(H,103,125)(H,104,127)(H,105,126)(H,106,129)(H,107,124)(H,131,132)(H4,90,91,93)/t46-,47-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,69+,70-/m1/s1.

What are the key properties of (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1910.22 g/mol, XLogP of -6.71, 53 rotatable bonds, 25 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44585772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).