5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-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)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid

5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 174168334) has the molecular formula C117H190N28O26S2 and a molecular weight of 2469.11 g/mol. Its IUPAC name is 5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name	5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
PubChem CID	174168334
Molecular Formula	C117H190N28O26S2
Molecular Weight	2469.11 g/mol
Exact Mass	2467.38
IUPAC Name	5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILES	[H]/N=C(\N)NCCCC1NC(=O)C2CCCN2C(=O)C(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC)C(=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(Cc2c[nH]cn2)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(CCCCCCN)NC(=O)C(CO)NC1=O
InChI	InChI=1S/C117H190N28O26S2/c1-7-9-10-11-12-13-14-15-16-17-18-19-29-51-94(149)129-83(116(170)171)52-53-93(148)125-57-36-32-47-82-114(168)144-59-38-49-91(144)110(164)134-81(48-37-58-126-117(122)123)103(157)140-88(68-146)107(161)133-79(45-28-20-21-33-54-118)101(155)127-67-96(151)131-89(108(162)132-78(100(121)154)44-30-34-55-119)69-172-173-70-90(109(163)142-98(73(5)8-2)112(166)135-80(46-31-35-56-120)102(156)137-84(104(158)136-82)62-75-40-24-22-25-41-75)141-111(165)92-50-39-60-145(92)115(169)87(63-76-42-26-23-27-43-76)139-105(159)85(64-77-66-124-71-128-77)138-113(167)99(74(6)147)143-106(160)86(65-97(152)153)130-95(150)61-72(3)4/h22-27,40-43,66,71-74,78-92,98-99,146-147H,7-21,28-39,44-65,67-70,118-120H2,1-6H3,(H2,121,154)(H,124,128)(H,125,148)(H,127,155)(H,129,149)(H,130,150)(H,131,151)(H,132,162)(H,133,161)(H,134,164)(H,135,166)(H,136,158)(H,137,156)(H,138,167)(H,139,159)(H,140,157)(H,141,165)(H,142,163)(H,143,160)(H,152,153)(H,170,171)(H4,122,123,126)
InChIKey	LQIOYHQKYDZAEL-UHFFFAOYSA-N
XLogP	-0.31
TPSA	862.11 Å²
H-Bond Donors	29
H-Bond Acceptors	31
Rotatable Bonds	69
Heavy Atoms	173
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2469.11
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	31

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)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-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)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 174168334) is 5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is [H]/N=C(\N)NCCCC1NC(=O)C2CCCN2C(=O)C(CCCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCC)C(=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(Cc2c[nH]cn2)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(CCCCCCN)NC(=O)C(CO)NC1=O.

What is the InChIKey of 5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The InChIKey is LQIOYHQKYDZAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H190N28O26S2/c1-7-9-10-11-12-13-14-15-16-17-18-19-29-51-94(149)129-83(116(170)171)52-53-93(148)125-57-36-32-47-82-114(168)144-59-38-49-91(144)110(164)134-81(48-37-58-126-117(122)123)103(157)140-88(68-146)107(161)133-79(45-28-20-21-33-54-118)101(155)127-67-96(151)131-89(108(162)132-78(100(121)154)44-30-34-55-119)69-172-173-70-90(109(163)142-98(73(5)8-2)112(166)135-80(46-31-35-56-120)102(156)137-84(104(158)136-82)62-75-40-24-22-25-41-75)141-111(165)92-50-39-60-145(92)115(169)87(63-76-42-26-23-27-43-76)139-105(159)85(64-77-66-124-71-128-77)138-113(167)99(74(6)147)143-106(160)86(65-97(152)153)130-95(150)61-72(3)4/h22-27,40-43,66,71-74,78-92,98-99,146-147H,7-21,28-39,44-65,67-70,118-120H2,1-6H3,(H2,121,154)(H,124,128)(H,125,148)(H,127,155)(H,129,149)(H,130,150)(H,131,151)(H,132,162)(H,133,161)(H,134,164)(H,135,166)(H,136,158)(H,137,156)(H,138,167)(H,139,159)(H,140,157)(H,141,165)(H,142,163)(H,143,160)(H,152,153)(H,170,171)(H4,122,123,126).

What are the key properties of 5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

Where does this data come from?

All data for 5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-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-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 174168334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).