2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide — IUPAC name, SMILES, InChIKey & properties

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

About 2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide

2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide (PubChem CID 158305924) has the molecular formula C99H145N25O23S4 and a molecular weight of 2181.67 g/mol. Its IUPAC name is 2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide.

Molecular Properties

Compound Name	2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide
PubChem CID	158305924
Molecular Formula	C99H145N25O23S4
Molecular Weight	2181.67 g/mol
Exact Mass	2179.98
IUPAC Name	2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide
SMILES	C/C=C(\NC(=O)C(CCCCN)NC(=O)C(C)NC(C)=O)C(=O)NCC(=O)NC1CSCC2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CS/C=C\NC2=O)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC1=O.CCC(C)C(N)C(=O)NC(C)C(=O)NC1CSCC(C(=O)NC2C(=O)N3CCCC3C(=O)NCC(=O)NCCSC2C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCN)NC1=O
InChI	InChI=1S/C50H67N13O13S2.C49H78N12O10S2/c1-4-32(57-45(71)33(12-8-9-17-51)58-42(68)27(2)55-28(3)64)43(69)54-23-41(67)56-38-26-78-25-37-44(70)53-18-19-77-24-39(50(76)60-35(47(73)62-37)21-30-13-15-31(65)16-14-30)63-48(74)36(22-40(52)66)61-46(72)34(59-49(38)75)20-29-10-6-5-7-11-29;1-7-28(4)39(51)48(70)54-29(5)41(63)58-35-25-72-26-36(46(68)60-40-30(6)73-21-19-52-38(62)24-53-47(69)37-17-13-20-61(37)49(40)71)59-43(65)33(22-27(2)3)56-44(66)34(23-31-14-9-8-10-15-31)57-42(64)32(55-45(35)67)16-11-12-18-50/h4-7,10-11,13-16,18-19,27,33-39,65H,8-9,12,17,20-26,51H2,1-3H3,(H2,52,66)(H,53,70)(H,54,69)(H,55,64)(H,56,67)(H,57,71)(H,58,68)(H,59,75)(H,60,76)(H,61,72)(H,62,73)(H,63,74);8-10,14-15,27-30,32-37,39-40H,7,11-13,16-26,50-51H2,1-6H3,(H,52,62)(H,53,69)(H,54,70)(H,55,67)(H,56,66)(H,57,64)(H,58,63)(H,59,65)(H,60,68)/b19-18-,32-4-;
InChIKey	GNBQMRAOKMGACY-IYBVKAFRSA-N
XLogP	-5.39
TPSA	743.69 Å²
H-Bond Donors	25
H-Bond Acceptors	30
Rotatable Bonds	35
Heavy Atoms	151
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2181.67
LogP ≤ 5	-5.39
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide?

The IUPAC name of 2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide (CID 158305924) is 2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide.

What is the SMILES notation for 2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide?

The canonical SMILES for 2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide is C/C=C(\NC(=O)C(CCCCN)NC(=O)C(C)NC(C)=O)C(=O)NCC(=O)NC1CSCC2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CS/C=C\NC2=O)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC1=O.CCC(C)C(N)C(=O)NC(C)C(=O)NC1CSCC(C(=O)NC2C(=O)N3CCCC3C(=O)NCC(=O)NCCSC2C)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCN)NC1=O.

What is the InChIKey of 2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide?

The InChIKey is GNBQMRAOKMGACY-IYBVKAFRSA-N. The full InChI is InChI=1S/C50H67N13O13S2.C49H78N12O10S2/c1-4-32(57-45(71)33(12-8-9-17-51)58-42(68)27(2)55-28(3)64)43(69)54-23-41(67)56-38-26-78-25-37-44(70)53-18-19-77-24-39(50(76)60-35(47(73)62-37)21-30-13-15-31(65)16-14-30)63-48(74)36(22-40(52)66)61-46(72)34(59-49(38)75)20-29-10-6-5-7-11-29;1-7-28(4)39(51)48(70)54-29(5)41(63)58-35-25-72-26-36(46(68)60-40-30(6)73-21-19-52-38(62)24-53-47(69)37-17-13-20-61(37)49(40)71)59-43(65)33(22-27(2)3)56-44(66)34(23-31-14-9-8-10-15-31)57-42(64)32(55-45(35)67)16-11-12-18-50/h4-7,10-11,13-16,18-19,27,33-39,65H,8-9,12,17,20-26,51H2,1-3H3,(H2,52,66)(H,53,70)(H,54,69)(H,55,64)(H,56,67)(H,57,71)(H,58,68)(H,59,75)(H,60,76)(H,61,72)(H,62,73)(H,63,74);8-10,14-15,27-30,32-37,39-40H,7,11-13,16-26,50-51H2,1-6H3,(H,52,62)(H,53,69)(H,54,70)(H,55,67)(H,56,66)(H,57,64)(H,58,63)(H,59,65)(H,60,68)/b19-18-,32-4-;.

What are the key properties of 2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide?

Where does this data come from?

All data for 2-(2-acetamidopropanoylamino)-6-amino-N-[(Z)-1-[[2-[[(17Z)-4-(2-amino-2-oxoethyl)-7-benzyl-23-[(4-hydroxyphenyl)methyl]-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexazabicyclo[12.6.5]pentacos-17-en-10-yl]amino]-2-oxoethyl]amino]-1-oxobut-2-en-2-yl]hexanamide;12-(4-aminobutyl)-15-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-9-benzyl-6-(2-methylpropyl)-N-(4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecan-3-yl)-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetrazacyclohexadecane-3-carboxamide is sourced from PubChem (CID 158305924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).