(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid

C102H163N25O21 — CID 177450697

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 177450697) has the molecular formula C102H163N25O21 and a molecular weight of 2075.58 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 177450697
• Molecular Formula: C102H163N25O21
• Molecular Weight: 2075.58 g/mol
• Exact Mass: 2074.25
• IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CCCCCCCCCCCC#C)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C102H163N25O21/c1-10-11-12-13-14-15-16-17-18-19-26-41-84(132)113-59-85(133)114-74(52-61(2)3)91(138)124-79(57-67-42-44-68(129)45-43-67)97(144)127-86(64(8)9)99(146)126-81(60-128)98(145)117-71(40-32-51-112-102(109)110)89(136)121-76(54-63(6)7)93(140)123-78(56-66-35-24-21-25-36-66)95(142)125-80(58-83(106)131)96(143)116-70(39-31-50-111-101(107)108)88(135)120-75(53-62(4)5)92(139)122-77(55-65-33-22-20-23-34-65)94(141)118-72(46-47-82(105)130)90(137)115-69(37-27-29-48-103)87(134)119-73(100(147)148)38-28-30-49-104/h1,20-25,33-36,42-45,61-64,69-81,86,128-129H,11-19,26-32,37-41,46-60,103-104H2,2-9H3,(H2,105,130)(H2,106,131)(H,113,132)(H,114,133)(H,115,137)(H,116,143)(H,117,145)(H,118,141)(H,119,134)(H,120,135)(H,121,136)(H,122,139)(H,123,140)(H,124,138)(H,125,142)(H,126,146)(H,127,144)(H,147,148)(H4,107,108,111)(H4,109,110,112)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,86-/m0/s1
• InChIKey: RWGKWGWCVWVXPL-HMOCNWENSA-N
• XLogP: -0.96
• TPSA: 776.28 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 24
• Rotatable Bonds: 76
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2075.58
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	24

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid (CID 177450697) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CCCCCCCCCCCC#C)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is RWGKWGWCVWVXPL-HMOCNWENSA-N. The full InChI is InChI=1S/C102H163N25O21/c1-10-11-12-13-14-15-16-17-18-19-26-41-84(132)113-59-85(133)114-74(52-61(2)3)91(138)124-79(57-67-42-44-68(129)45-43-67)97(144)127-86(64(8)9)99(146)126-81(60-128)98(145)117-71(40-32-51-112-102(109)110)89(136)121-76(54-63(6)7)93(140)123-78(56-66-35-24-21-25-36-66)95(142)125-80(58-83(106)131)96(143)116-70(39-31-50-111-101(107)108)88(135)120-75(53-62(4)5)92(139)122-77(55-65-33-22-20-23-34-65)94(141)118-72(46-47-82(105)130)90(137)115-69(37-27-29-48-103)87(134)119-73(100(147)148)38-28-30-49-104/h1,20-25,33-36,42-45,61-64,69-81,86,128-129H,11-19,26-32,37-41,46-60,103-104H2,2-9H3,(H2,105,130)(H2,106,131)(H,113,132)(H,114,133)(H,115,137)(H,116,143)(H,117,145)(H,118,141)(H,119,134)(H,120,135)(H,121,136)(H,122,139)(H,123,140)(H,124,138)(H,125,142)(H,126,146)(H,127,144)(H,147,148)(H4,107,108,111)(H4,109,110,112)/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,86-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 2075.58 g/mol, XLogP of -0.96, 76 rotatable bonds, 28 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methyl-2-[[2-(tetradec-13-ynoylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 177450697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).