3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: 3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid

3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid (PubChem CID 177446829) has the molecular formula C96H137F3N32O21S2 and a molecular weight of 2196.48 g/mol. Its IUPAC name is 3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid.

Molecular Properties

Compound Name	3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid
PubChem CID	177446829
Molecular Formula	C96H137F3N32O21S2
Molecular Weight	2196.48 g/mol
Exact Mass	2195.00
IUPAC Name	3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid
SMILES	[H]/N=C(\N)NCCCC(NC(=O)C1CSSCC(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)c2c(F)cc(F)cc2F)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCCNC(N)=O)C(=O)N1)C(N)=O
InChI	InChI=1S/C96H137F3N32O21S2/c97-55-46-58(98)75(59(99)47-55)89(149)124-66(18-8-38-115-94(108)109)79(139)120-64(17-7-37-114-93(106)107)81(141)126-70(45-52-22-27-53-12-1-2-13-54(53)42-52)85(145)130-72-49-154-153-48-71(86(146)118-60(76(101)136)15-5-35-112-91(102)103)129-82(142)65(20-10-40-117-96(111)152)121-78(138)62(16-6-36-113-92(104)105)123-84(144)69(44-51-25-30-57(133)31-26-51)128-88(148)73-21-11-41-131(73)90(150)67(32-33-74(134)135)125-80(140)61(14-3-4-34-100)119-77(137)63(19-9-39-116-95(110)151)122-83(143)68(127-87(72)147)43-50-23-28-56(132)29-24-50/h1-2,12-13,22-31,42,46-47,60-73,132-133H,3-11,14-21,32-41,43-45,48-49,100H2,(H2,101,136)(H,118,146)(H,119,137)(H,120,139)(H,121,138)(H,122,143)(H,123,144)(H,124,149)(H,125,140)(H,126,141)(H,127,147)(H,128,148)(H,129,142)(H,130,145)(H,134,135)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H3,110,116,151)(H3,111,117,152)
InChIKey	FALVEQSJUIZHJG-UHFFFAOYSA-N
XLogP	-4.87
TPSA	903.32 Å²
H-Bond Donors	34
H-Bond Acceptors	27
Rotatable Bonds	48
Heavy Atoms	154
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2196.48
LogP ≤ 5	-4.87
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	27

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'}

Analyze 3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid?

The IUPAC name of 3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid (CID 177446829) is 3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid?

The canonical SMILES for 3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid is [H]/N=C(\N)NCCCC(NC(=O)C1CSSCC(NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(CCCN/C(N)=N/[H])NC(=O)C(CCCN/C(N)=N/[H])NC(=O)c2c(F)cc(F)cc2F)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCN/C(N)=N/[H])C(=O)NC(CCCNC(N)=O)C(=O)N1)C(N)=O.

What is the InChIKey of 3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid?

The InChIKey is FALVEQSJUIZHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H137F3N32O21S2/c97-55-46-58(98)75(59(99)47-55)89(149)124-66(18-8-38-115-94(108)109)79(139)120-64(17-7-37-114-93(106)107)81(141)126-70(45-52-22-27-53-12-1-2-13-54(53)42-52)85(145)130-72-49-154-153-48-71(86(146)118-60(76(101)136)15-5-35-112-91(102)103)129-82(142)65(20-10-40-117-96(111)152)121-78(138)62(16-6-36-113-92(104)105)123-84(144)69(44-51-25-30-57(133)31-26-51)128-88(148)73-21-11-41-131(73)90(150)67(32-33-74(134)135)125-80(140)61(14-3-4-34-100)119-77(137)63(19-9-39-116-95(110)151)122-83(143)68(127-87(72)147)43-50-23-28-56(132)29-24-50/h1-2,12-13,22-31,42,46-47,60-73,132-133H,3-11,14-21,32-41,43-45,48-49,100H2,(H2,101,136)(H,118,146)(H,119,137)(H,120,139)(H,121,138)(H,122,143)(H,123,144)(H,124,149)(H,125,140)(H,126,141)(H,127,147)(H,128,148)(H,129,142)(H,130,145)(H,134,135)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H3,110,116,151)(H3,111,117,152).

What are the key properties of 3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid?

Where does this data come from?

All data for 3-[6-(4-aminobutyl)-20-[(1-amino-5-carbamimidamido-1-oxopentan-2-yl)carbamoyl]-15-[[2-[[5-carbamimidamido-2-[[5-carbamimidamido-2-[(2,4,6-trifluorobenzoyl)amino]pentanoyl]amino]pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-26-(3-carbamimidamidopropyl)-9,23-bis[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]pentatriacontan-3-yl]propanoic acid is sourced from PubChem (CID 177446829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).