acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide

C92H144N34O21S2 — CID 171341126

About acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide

acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide (PubChem CID 171341126) has the molecular formula C92H144N34O21S2 and a molecular weight of 2126.51 g/mol. Its IUPAC name is acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide.

Molecular Properties

• Compound Name: acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide
• PubChem CID: 171341126
• Molecular Formula: C92H144N34O21S2
• Molecular Weight: 2126.51 g/mol
• Exact Mass: 2125.07
• IUPAC Name: acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide
• SMILES: CC(=O)O.[H]/N=C(\N)NCCCC(N)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC1CSSCC(C(=O)NC(CCCN/C(N)=N/[H])C(N)=O)NC(=O)C(CCCNC(N)=O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CCCNC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C90H140N34O19S2.C2H4O2/c91-34-4-3-16-58-74(131)118-63(22-11-41-111-90(104)143)83(140)124-42-12-23-69(124)82(139)121-65(45-50-27-32-55(126)33-28-50)78(135)117-60(19-8-38-108-87(100)101)73(130)115-62(21-10-40-110-89(103)142)76(133)122-67(80(137)112-57(70(93)127)17-6-36-106-85(96)97)47-144-145-48-68(81(138)120-64(44-49-25-30-54(125)31-26-49)77(134)116-61(72(129)114-58)20-9-39-109-88(102)141)123-79(136)66(46-51-24-29-52-13-1-2-14-53(52)43-51)119-75(132)59(18-7-37-107-86(98)99)113-71(128)56(92)15-5-35-105-84(94)95;1-2(3)4/h1-2,13-14,24-33,43,56-69,125-126H,3-12,15-23,34-42,44-48,91-92H2,(H2,93,127)(H,112,137)(H,113,128)(H,114,129)(H,115,130)(H,116,134)(H,117,135)(H,118,131)(H,119,132)(H,120,138)(H,121,139)(H,122,133)(H,123,136)(H4,94,95,105)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H3,102,109,141)(H3,103,110,142)(H3,104,111,143);1H3,(H,3,4)
• InChIKey: KSCMWXPNLNUKOO-UHFFFAOYSA-N
• XLogP: -7.09
• TPSA: 955.36 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 28
• Rotatable Bonds: 47
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2126.51
LogP ≤ 5	-7.09
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': 'disulphide', '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 acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide?

The IUPAC name of acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide (CID 171341126) is acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide.

What is the SMILES notation for acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide?

The canonical SMILES for acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide is CC(=O)O.[H]/N=C(\N)NCCCC(N)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC1CSSCC(C(=O)NC(CCCN/C(N)=N/[H])C(N)=O)NC(=O)C(CCCNC(N)=O)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C(=O)C(CCCNC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CCCNC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide?

The InChIKey is KSCMWXPNLNUKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H140N34O19S2.C2H4O2/c91-34-4-3-16-58-74(131)118-63(22-11-41-111-90(104)143)83(140)124-42-12-23-69(124)82(139)121-65(45-50-27-32-55(126)33-28-50)78(135)117-60(19-8-38-108-87(100)101)73(130)115-62(21-10-40-110-89(103)142)76(133)122-67(80(137)112-57(70(93)127)17-6-36-106-85(96)97)47-144-145-48-68(81(138)120-64(44-49-25-30-54(125)31-26-49)77(134)116-61(72(129)114-58)20-9-39-109-88(102)141)123-79(136)66(46-51-24-29-52-13-1-2-14-53(52)43-51)119-75(132)59(18-7-37-107-86(98)99)113-71(128)56(92)15-5-35-105-84(94)95;1-2(3)4/h1-2,13-14,24-33,43,56-69,125-126H,3-12,15-23,34-42,44-48,91-92H2,(H2,93,127)(H,112,137)(H,113,128)(H,114,129)(H,115,130)(H,116,134)(H,117,135)(H,118,131)(H,119,132)(H,120,138)(H,121,139)(H,122,133)(H,123,136)(H4,94,95,105)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H3,102,109,141)(H3,103,110,142)(H3,104,111,143);1H3,(H,3,4).

What are the key properties of acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide?

acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide has a molecular weight of 2126.51 g/mol, XLogP of -7.09, 47 rotatable bonds, 36 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;6-(4-aminobutyl)-N-(1-amino-5-carbamimidamido-1-oxopentan-2-yl)-15-[[2-[[2-[(2-amino-5-carbamimidamidopentanoyl)amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-3,9,23-tris[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carboxamide is sourced from PubChem (CID 171341126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).