(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid

C90H137N33O21 — CID 134135210

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 134135210) has the molecular formula C90H137N33O21 and a molecular weight of 2017.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid
• PubChem CID: 134135210
• Molecular Formula: C90H137N33O21
• Molecular Weight: 2017.30 g/mol
• Exact Mass: 2016.07
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid
• SMILES: [H]/N=C(/N)NCCC[C@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](CCCCN(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O
• InChI: InChI=1S/C90H137N33O21/c1-123(2)42-6-4-14-59(115-74(132)57(15-7-35-106-84(93)94)113-71(129)47-112-73(131)66(43-48-21-24-50(124)25-22-48)114-70(128)33-41-105-72(130)49-23-28-53-56(44-49)90(144-83(53)142)54-29-26-51(125)45-67(54)143-68-46-52(126)27-30-55(68)90)76(134)116-58(13-3-5-34-91)75(133)117-60(16-8-36-107-85(95)96)77(135)118-62(18-10-38-109-87(99)100)79(137)121-64(31-32-69(92)127)81(139)120-61(17-9-37-108-86(97)98)78(136)119-63(19-11-39-110-88(101)102)80(138)122-65(82(140)141)20-12-40-111-89(103)104/h21-30,44-46,57-66,124-126H,3-20,31-43,47,91H2,1-2H3,(H2,92,127)(H,105,130)(H,112,131)(H,113,129)(H,114,128)(H,115,132)(H,116,134)(H,117,133)(H,118,135)(H,119,136)(H,120,139)(H,121,137)(H,122,138)(H,140,141)(H4,93,94,106)(H4,95,96,107)(H4,97,98,108)(H4,99,100,109)(H4,101,102,110)(H4,103,104,111)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
• InChIKey: BZDQUXCXZHTTTB-ZMNJVXFMSA-N
• XLogP: -6.51
• TPSA: 926.47 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 28
• Rotatable Bonds: 64
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.30
LogP ≤ 5	-6.51
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	28

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)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid (CID 134135210) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid is [H]/N=C(/N)NCCC[C@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](CCCCN(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid?

The InChIKey is BZDQUXCXZHTTTB-ZMNJVXFMSA-N. The full InChI is InChI=1S/C90H137N33O21/c1-123(2)42-6-4-14-59(115-74(132)57(15-7-35-106-84(93)94)113-71(129)47-112-73(131)66(43-48-21-24-50(124)25-22-48)114-70(128)33-41-105-72(130)49-23-28-53-56(44-49)90(144-83(53)142)54-29-26-51(125)45-67(54)143-68-46-52(126)27-30-55(68)90)76(134)116-58(13-3-5-34-91)75(133)117-60(16-8-36-107-85(95)96)77(135)118-62(18-10-38-109-87(99)100)79(137)121-64(31-32-69(92)127)81(139)120-61(17-9-37-108-86(97)98)78(136)119-63(19-11-39-110-88(101)102)80(138)122-65(82(140)141)20-12-40-111-89(103)104/h21-30,44-46,57-66,124-126H,3-20,31-43,47,91H2,1-2H3,(H2,92,127)(H,105,130)(H,112,131)(H,113,129)(H,114,128)(H,115,132)(H,116,134)(H,117,133)(H,118,135)(H,119,136)(H,120,139)(H,121,137)(H,122,138)(H,140,141)(H4,93,94,106)(H4,95,96,107)(H4,97,98,108)(H4,99,100,109)(H4,101,102,110)(H4,103,104,111)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid has a molecular weight of 2017.30 g/mol, XLogP of -6.51, 64 rotatable bonds, 36 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[2-[[(2S)-2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanoyl]amino]-6-(dimethylamino)hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid is sourced from PubChem (CID 134135210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).