(4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid

C107H154N28O25S2 — CID 154980704

About (4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid (PubChem CID 154980704) has the molecular formula C107H154N28O25S2 and a molecular weight of 2296.71 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 154980704
• Molecular Formula: C107H154N28O25S2
• Molecular Weight: 2296.71 g/mol
• Exact Mass: 2295.11
• IUPAC Name: (4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC1=O
• InChI: InChI=1S/C107H154N28O25S2/c1-9-11-27-80-99(153)124-72(26-19-39-114-107(111)112)94(148)120-65(47-86(139)116-51-87(140)117-52-88(141)118-53-89(142)121-71(25-17-18-38-108)95(149)123-70(92(110)146)36-37-91(144)145)56-161-57-90(143)122-76(43-61-32-34-66(137)35-33-61)102(156)131(6)60(5)93(147)127-78(48-85(109)138)105(159)135-41-21-30-82(135)101(155)126-74(46-64-50-113-58-119-64)97(151)128-75(42-59(3)4)104(158)134-40-20-29-81(134)100(154)125-73(44-62-49-115-69-24-15-13-22-67(62)69)96(150)130-79(54-136)98(152)129-77(45-63-55-162-84-31-16-14-23-68(63)84)103(157)133(8)83(28-12-10-2)106(160)132(80)7/h13-16,22-24,31-35,49-50,55,58-60,65,70-83,115,136-137H,9-12,17-21,25-30,36-48,51-54,56-57,108H2,1-8H3,(H2,109,138)(H2,110,146)(H,113,119)(H,116,139)(H,117,140)(H,118,141)(H,120,148)(H,121,142)(H,122,143)(H,123,149)(H,124,153)(H,125,154)(H,126,155)(H,127,147)(H,128,151)(H,129,152)(H,130,150)(H,144,145)(H4,111,112,114)/t60-,65+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1
• InChIKey: DPFRAWASTMZRMJ-YVOJVASESA-N
• XLogP: -3.58
• TPSA: 805.28 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 29
• Rotatable Bonds: 42
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2296.71
LogP ≤ 5	-3.58
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid (CID 154980704) is (4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](CC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC1=O.

What is the InChIKey of (4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

The InChIKey is DPFRAWASTMZRMJ-YVOJVASESA-N. The full InChI is InChI=1S/C107H154N28O25S2/c1-9-11-27-80-99(153)124-72(26-19-39-114-107(111)112)94(148)120-65(47-86(139)116-51-87(140)117-52-88(141)118-53-89(142)121-71(25-17-18-38-108)95(149)123-70(92(110)146)36-37-91(144)145)56-161-57-90(143)122-76(43-61-32-34-66(137)35-33-61)102(156)131(6)60(5)93(147)127-78(48-85(109)138)105(159)135-41-21-30-82(135)101(155)126-74(46-64-50-113-58-119-64)97(151)128-75(42-59(3)4)104(158)134-40-20-29-81(134)100(154)125-73(44-62-49-115-69-24-15-13-22-67(62)69)96(150)130-79(54-136)98(152)129-77(45-63-55-162-84-31-16-14-23-68(63)84)103(157)133(8)83(28-12-10-2)106(160)132(80)7/h13-16,22-24,31-35,49-50,55,58-60,65,70-83,115,136-137H,9-12,17-21,25-30,36-48,51-54,56-57,108H2,1-8H3,(H2,109,138)(H2,110,146)(H,113,119)(H,116,139)(H,117,140)(H,118,141)(H,120,148)(H,121,142)(H,122,143)(H,123,149)(H,124,153)(H,125,154)(H,126,155)(H,127,147)(H,128,151)(H,129,152)(H,130,150)(H,144,145)(H4,111,112,114)/t60-,65+,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1.

What are the key properties of (4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid?

(4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid has a molecular weight of 2296.71 g/mol, XLogP of -3.58, 42 rotatable bonds, 25 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-amino-4-[[(2S)-6-amino-2-[[2-[[2-[[2-[[2-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S)-15-(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-27-yl]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 154980704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).