(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide

C98H152N40O24 — CID 53260270

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide (PubChem CID 53260270) has the molecular formula C98H152N40O24 and a molecular weight of 2274.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
• PubChem CID: 53260270
• Molecular Formula: C98H152N40O24
• Molecular Weight: 2274.55 g/mol
• Exact Mass: 2273.19
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)CN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O
• InChI: InChI=1S/C98H152N40O24/c99-33-3-1-12-62(83(153)133-65(18-9-39-122-95(111)112)85(155)134-67(20-11-41-124-97(115)116)87(157)136-68(31-32-73(101)143)88(158)135-66(19-10-40-123-96(113)114)86(156)132-64(17-8-38-121-94(109)110)82(152)129-59(77(102)147)14-5-35-118-91(103)104)131-84(154)63(13-2-4-34-117-79(149)60(15-6-36-119-92(105)106)127-75(145)47-125-74(144)46-100)130-81(151)61(16-7-37-120-93(107)108)128-76(146)48-126-80(150)69(42-50-21-24-52(140)25-22-50)137-89(159)70(49-139)138-78(148)51-23-28-56-55(43-51)90(160)162-98(56)57-29-26-53(141)44-71(57)161-72-45-54(142)27-30-58(72)98/h21-30,43-45,59-70,139-142H,1-20,31-42,46-49,99-100H2,(H2,101,143)(H2,102,147)(H,117,149)(H,125,144)(H,126,150)(H,127,145)(H,128,146)(H,129,152)(H,130,151)(H,131,154)(H,132,156)(H,133,153)(H,134,155)(H,135,158)(H,136,157)(H,137,159)(H,138,148)(H4,103,104,118)(H4,105,106,119)(H4,107,108,120)(H4,109,110,121)(H4,111,112,122)(H4,113,114,123)(H4,115,116,124)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
• InChIKey: BAZXTSXRIRDMQG-PEAQSIOXSA-N
• XLogP: -11.76
• TPSA: 1124.47 Ų
• H-Bond Donors: 44
• H-Bond Acceptors: 33
• Rotatable Bonds: 73
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2274.55
LogP ≤ 5	-11.76
H-Bond Donors ≤ 5	44
H-Bond Acceptors ≤ 10	33

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide (CID 53260270) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)CN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide?

The InChIKey is BAZXTSXRIRDMQG-PEAQSIOXSA-N. The full InChI is InChI=1S/C98H152N40O24/c99-33-3-1-12-62(83(153)133-65(18-9-39-122-95(111)112)85(155)134-67(20-11-41-124-97(115)116)87(157)136-68(31-32-73(101)143)88(158)135-66(19-10-40-123-96(113)114)86(156)132-64(17-8-38-121-94(109)110)82(152)129-59(77(102)147)14-5-35-118-91(103)104)131-84(154)63(13-2-4-34-117-79(149)60(15-6-36-119-92(105)106)127-75(145)47-125-74(144)46-100)130-81(151)61(16-7-37-120-93(107)108)128-76(146)48-126-80(150)69(42-50-21-24-52(140)25-22-50)137-89(159)70(49-139)138-78(148)51-23-28-56-55(43-51)90(160)162-98(56)57-29-26-53(141)44-71(57)161-72-45-54(142)27-30-58(72)98/h21-30,43-45,59-70,139-142H,1-20,31-42,46-49,99-100H2,(H2,101,143)(H2,102,147)(H,117,149)(H,125,144)(H,126,150)(H,127,145)(H,128,146)(H,129,152)(H,130,151)(H,131,154)(H,132,156)(H,133,153)(H,134,155)(H,135,158)(H,136,157)(H,137,159)(H,138,148)(H4,103,104,118)(H4,105,106,119)(H4,107,108,120)(H4,109,110,121)(H4,111,112,122)(H4,113,114,123)(H4,115,116,124)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide has a molecular weight of 2274.55 g/mol, XLogP of -11.76, 73 rotatable bonds, 44 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[[(2S)-2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 53260270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).