(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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

C90H138N34O20 — CID 118729632

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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 118729632) has the molecular formula C90H138N34O20 and a molecular weight of 2016.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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: 118729632
• Molecular Formula: C90H138N34O20
• Molecular Weight: 2016.31 g/mol
• Exact Mass: 2015.08
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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/C)NC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)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(N)=O
• InChI: InChI=1S/C90H138N34O20/c1-105-89(106-2)113-41-12-20-64(80(139)122-63(19-11-40-112-88(103)104)81(140)124-65(31-32-69(93)128)82(141)123-62(18-10-39-111-87(101)102)79(138)120-61(17-9-38-110-86(99)100)76(135)117-57(72(94)131)15-7-36-108-84(95)96)121-78(137)60(14-4-6-35-92)119-77(136)59(13-3-5-34-91)118-75(134)58(16-8-37-109-85(97)98)115-71(130)47-114-74(133)66(43-48-21-24-50(125)25-22-48)116-70(129)33-42-107-73(132)49-23-28-53-56(44-49)90(144-83(53)142)54-29-26-51(126)45-67(54)143-68-46-52(127)27-30-55(68)90/h21-30,44-46,57-66,125-127H,3-20,31-43,47,91-92H2,1-2H3,(H2,93,128)(H2,94,131)(H,107,132)(H,114,133)(H,115,130)(H,116,129)(H,117,135)(H,118,134)(H,119,136)(H,120,138)(H,121,137)(H,122,139)(H,123,141)(H,124,140)(H4,95,96,108)(H4,97,98,109)(H4,99,100,110)(H4,101,102,111)(H4,103,104,112)(H2,105,106,113)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1
• InChIKey: XFLMQTTUKMEMNS-ZMNJVXFMSA-N
• XLogP: -7.40
• TPSA: 929.56 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 28
• Rotatable Bonds: 63
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2016.31
LogP ≤ 5	-7.40
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)-6-amino-2-[[(2S)-6-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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 118729632) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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/C)NC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)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(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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 XFLMQTTUKMEMNS-ZMNJVXFMSA-N. The full InChI is InChI=1S/C90H138N34O20/c1-105-89(106-2)113-41-12-20-64(80(139)122-63(19-11-40-112-88(103)104)81(140)124-65(31-32-69(93)128)82(141)123-62(18-10-39-111-87(101)102)79(138)120-61(17-9-38-110-86(99)100)76(135)117-57(72(94)131)15-7-36-108-84(95)96)121-78(137)60(14-4-6-35-92)119-77(136)59(13-3-5-34-91)118-75(134)58(16-8-37-109-85(97)98)115-71(130)47-114-74(133)66(43-48-21-24-50(125)25-22-48)116-70(129)33-42-107-73(132)49-23-28-53-56(44-49)90(144-83(53)142)54-29-26-51(126)45-67(54)143-68-46-52(127)27-30-55(68)90/h21-30,44-46,57-66,125-127H,3-20,31-43,47,91-92H2,1-2H3,(H2,93,128)(H2,94,131)(H,107,132)(H,114,133)(H,115,130)(H,116,129)(H,117,135)(H,118,134)(H,119,136)(H,120,138)(H,121,137)(H,122,139)(H,123,141)(H,124,140)(H4,95,96,108)(H4,97,98,109)(H4,99,100,110)(H4,101,102,111)(H4,103,104,112)(H2,105,106,113)/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)-6-amino-2-[[(2S)-6-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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 2016.31 g/mol, XLogP of -7.40, 63 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)-6-amino-2-[[(2S)-6-amino-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]hexanoyl]amino]hexanoyl]amino]-5-[(N,N'-dimethylcarbamimidoyl)amino]pentanoyl]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 118729632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).