(3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid

C123H183N27O29S — CID 134380440

About (3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 134380440) has the molecular formula C123H183N27O29S and a molecular weight of 2536.04 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 134380440
• Molecular Formula: C123H183N27O29S
• Molecular Weight: 2536.04 g/mol
• Exact Mass: 2534.34
• IUPAC Name: (3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic 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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)C(Cc2ccc(O)cc2)NC(=O)CSCC(C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(N)=O)NC1=O
• InChI: InChI=1S/C123H183N27O29S/c1-12-14-42-95-114(171)138-85(41-34-52-129-122(125)126)109(166)145-94(108(165)133-65-100(155)132-66-101(156)135-88(60-103(158)159)112(169)137-84(106(124)163)40-32-33-51-128-99(154)45-26-24-22-20-18-16-17-19-21-23-25-27-46-105(162)179-123(6,7)8)69-180-70-102(157)136-90(55-74-47-49-78(152)50-48-74)117(174)146(9)73(5)107(164)141-92(61-104(160)161)119(176)149-53-35-44-96(149)115(172)140-87(58-77-64-127-71-134-77)111(168)142-89(54-72(3)4)120(177)150-67-79(153)59-98(150)116(173)139-86(56-75-62-130-82-38-30-28-36-80(75)82)110(167)144-93(68-151)113(170)143-91(57-76-63-131-83-39-31-29-37-81(76)83)118(175)148(11)97(43-15-13-2)121(178)147(95)10/h28-31,36-39,47-50,62-64,71-73,79,84-98,130-131,151-153H,12-27,32-35,40-46,51-61,65-70H2,1-11H3,(H2,124,163)(H,127,134)(H,128,154)(H,132,155)(H,133,165)(H,135,156)(H,136,157)(H,137,169)(H,138,171)(H,139,173)(H,140,172)(H,141,164)(H,142,168)(H,143,170)(H,144,167)(H,145,166)(H,158,159)(H,160,161)(H4,125,126,129)/t73-,79+,84-,85-,86-,87-,88-,89-,90?,91-,92-,93-,94?,95-,96-,97-,98-/m0/s1
• InChIKey: SWRPJOHGWXMVKE-XRDDWUHHSA-N
• XLogP: 1.32
• TPSA: 835.79 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 30
• Rotatable Bonds: 54
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2536.04
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	30

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 (3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 134380440) is (3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic 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](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)C(Cc2ccc(O)cc2)NC(=O)CSCC(C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)CCCCCCCCCCCCCCC(=O)OC(C)(C)C)C(N)=O)NC1=O.

What is the InChIKey of (3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is SWRPJOHGWXMVKE-XRDDWUHHSA-N. The full InChI is InChI=1S/C123H183N27O29S/c1-12-14-42-95-114(171)138-85(41-34-52-129-122(125)126)109(166)145-94(108(165)133-65-100(155)132-66-101(156)135-88(60-103(158)159)112(169)137-84(106(124)163)40-32-33-51-128-99(154)45-26-24-22-20-18-16-17-19-21-23-25-27-46-105(162)179-123(6,7)8)69-180-70-102(157)136-90(55-74-47-49-78(152)50-48-74)117(174)146(9)73(5)107(164)141-92(61-104(160)161)119(176)149-53-35-44-96(149)115(172)140-87(58-77-64-127-71-134-77)111(168)142-89(54-72(3)4)120(177)150-67-79(153)59-98(150)116(173)139-86(56-75-62-130-82-38-30-28-36-80(75)82)110(167)144-93(68-151)113(170)143-91(57-76-63-131-83-39-31-29-37-81(76)83)118(175)148(11)97(43-15-13-2)121(178)147(95)10/h28-31,36-39,47-50,62-64,71-73,79,84-98,130-131,151-153H,12-27,32-35,40-46,51-61,65-70H2,1-11H3,(H2,124,163)(H,127,134)(H,128,154)(H,132,155)(H,133,165)(H,135,156)(H,136,157)(H,137,169)(H,138,171)(H,139,173)(H,140,172)(H,141,164)(H,142,168)(H,143,170)(H,144,167)(H,145,166)(H,158,159)(H,160,161)(H4,125,126,129)/t73-,79+,84-,85-,86-,87-,88-,89-,90?,91-,92-,93-,94?,95-,96-,97-,98-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 2536.04 g/mol, XLogP of 1.32, 54 rotatable bonds, 26 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-amino-6-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-1-oxohexan-2-yl]amino]-3-[[2-[[2-[[(3S,6S,9S,15S,18S,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(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]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134380440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).