5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid

5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 167592237) has the molecular formula C115H182N26O28S2 and a molecular weight of 2441.01 g/mol. Its IUPAC name is 5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name	5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
PubChem CID	167592237
Molecular Formula	C115H182N26O28S2
Molecular Weight	2441.01 g/mol
Exact Mass	2439.31
IUPAC Name	5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCCC1NC(=O)C2CCCN2C(=O)C(CCC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)NC(=O)C(NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2cc[nH]c2)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)CC(C)C)C(C)O)CSSCC(C(=O)NC(CCCCN)C(N)=O)NC(=O)CNC(=O)C(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O)NC(=O)C(CO)NC1=O
InChI	InChI=1S/C115H182N26O28S2/c1-7-9-10-11-12-13-14-15-16-17-18-19-26-46-91(145)125-80(114(168)169)47-49-90(144)122-54-32-29-42-76-99(153)124-65-93(147)127-86(106(160)128-75(98(118)152)40-27-30-52-116)67-170-171-68-87(137-109(163)89-45-35-58-141(89)113(167)84(61-73-38-24-21-25-39-73)135-103(157)82(62-74-51-56-121-64-74)134-111(165)97(71(6)143)139-104(158)83(63-95(150)151)126-92(146)59-69(3)4)107(161)138-96(70(5)8-2)110(164)131-77(41-28-31-53-117)100(154)133-81(60-72-36-22-20-23-37-72)102(156)132-79(48-50-94(148)149)112(166)140-57-34-44-88(140)108(162)130-78(43-33-55-123-115(119)120)101(155)136-85(66-142)105(159)129-76/h20-25,36-39,51,56,64,69-71,75-89,96-97,121,142-143H,7-19,26-35,40-50,52-55,57-63,65-68,116-117H2,1-6H3,(H2,118,152)(H,122,144)(H,124,153)(H,125,145)(H,126,146)(H,127,147)(H,128,160)(H,129,159)(H,130,162)(H,131,164)(H,132,156)(H,133,154)(H,134,165)(H,135,157)(H,136,155)(H,137,163)(H,138,161)(H,139,158)(H,148,149)(H,150,151)(H,168,169)(H4,119,120,123)
InChIKey	IOTOAKKILODIKS-UHFFFAOYSA-N
XLogP	-0.75
TPSA	860.50 Å²
H-Bond Donors	29
H-Bond Acceptors	30
Rotatable Bonds	66
Heavy Atoms	171
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2441.01
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	30

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 5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 167592237) is 5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is [H]/N=C(\N)NCCCC1NC(=O)C2CCCN2C(=O)C(CCC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)NC(=O)C(NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2cc[nH]c2)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)CC(C)C)C(C)O)CSSCC(C(=O)NC(CCCCN)C(N)=O)NC(=O)CNC(=O)C(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O)NC(=O)C(CO)NC1=O.

What is the InChIKey of 5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The InChIKey is IOTOAKKILODIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H182N26O28S2/c1-7-9-10-11-12-13-14-15-16-17-18-19-26-46-91(145)125-80(114(168)169)47-49-90(144)122-54-32-29-42-76-99(153)124-65-93(147)127-86(106(160)128-75(98(118)152)40-27-30-52-116)67-170-171-68-87(137-109(163)89-45-35-58-141(89)113(167)84(61-73-38-24-21-25-39-73)135-103(157)82(62-74-51-56-121-64-74)134-111(165)97(71(6)143)139-104(158)83(63-95(150)151)126-92(146)59-69(3)4)107(161)138-96(70(5)8-2)110(164)131-77(41-28-31-53-117)100(154)133-81(60-72-36-22-20-23-37-72)102(156)132-79(48-50-94(148)149)112(166)140-57-34-44-88(140)108(162)130-78(43-33-55-123-115(119)120)101(155)136-85(66-142)105(159)129-76/h20-25,36-39,51,56,64,69-71,75-89,96-97,121,142-143H,7-19,26-35,40-50,52-55,57-63,65-68,116-117H2,1-6H3,(H2,118,152)(H,122,144)(H,124,153)(H,125,145)(H,126,146)(H,127,147)(H,128,160)(H,129,159)(H,130,162)(H,131,164)(H,132,156)(H,133,154)(H,134,165)(H,135,157)(H,136,155)(H,137,163)(H,138,161)(H,139,158)(H,148,149)(H,150,151)(H,168,169)(H4,119,120,123).

What are the key properties of 5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

Where does this data come from?

All data for 5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 167592237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).