14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid

C127H192N24O35S — CID 134380543

About 14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid

14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid (PubChem CID 134380543) has the molecular formula C127H192N24O35S and a molecular weight of 2647.13 g/mol. Its IUPAC name is 14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
• PubChem CID: 134380543
• Molecular Formula: C127H192N24O35S
• Molecular Weight: 2647.13 g/mol
• Exact Mass: 2645.37
• IUPAC Name: 14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C127H192N24O35S/c1-11-13-35-99-118(172)139-89(60-75(3)4)113(167)145-97(117(171)138-91(67-109(161)162)115(169)137-88(127(182)183)46-48-105(156)132-52-31-55-185-57-59-186-58-56-184-54-30-51-131-104(155)47-45-87(126(180)181)134-106(157)39-23-21-19-17-15-16-18-20-22-24-40-108(159)160)73-187-74-107(158)135-93(62-78-41-43-81(152)44-42-78)121(175)146(8)77(7)111(165)141-95(66-103(130)154)123(177)150-53-29-38-100(150)119(173)144-96(68-129)116(170)142-92(61-76(5)6)124(178)151-71-82(153)65-102(151)120(174)140-90(63-79-69-133-85-34-27-25-32-83(79)85)114(168)136-86(49-50-128)112(166)143-94(122(176)148(10)101(36-14-12-2)125(179)147(99)9)64-80-70-149(72-110(163)164)98-37-28-26-33-84(80)98/h25-28,32-34,37,41-44,69-70,75-77,82,86-97,99-102,133,152-153H,11-24,29-31,35-36,38-40,45-68,71-74,128-129H2,1-10H3,(H2,130,154)(H,131,155)(H,132,156)(H,134,157)(H,135,158)(H,136,168)(H,137,169)(H,138,171)(H,139,172)(H,140,174)(H,141,165)(H,142,170)(H,143,166)(H,144,173)(H,145,167)(H,159,160)(H,161,162)(H,163,164)(H,180,181)(H,182,183)/t77-,82+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,99-,100-,101-,102-/m0/s1
• InChIKey: XAIUVXVEGOBMPN-OANVBGPVSA-N
• XLogP: 0.65
• TPSA: 879.45 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 34
• Rotatable Bonds: 65
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2647.13
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The IUPAC name of 14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid (CID 134380543) is 14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid.

What is the SMILES notation for 14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The canonical SMILES for 14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The InChIKey is XAIUVXVEGOBMPN-OANVBGPVSA-N. The full InChI is InChI=1S/C127H192N24O35S/c1-11-13-35-99-118(172)139-89(60-75(3)4)113(167)145-97(117(171)138-91(67-109(161)162)115(169)137-88(127(182)183)46-48-105(156)132-52-31-55-185-57-59-186-58-56-184-54-30-51-131-104(155)47-45-87(126(180)181)134-106(157)39-23-21-19-17-15-16-18-20-22-24-40-108(159)160)73-187-74-107(158)135-93(62-78-41-43-81(152)44-42-78)121(175)146(8)77(7)111(165)141-95(66-103(130)154)123(177)150-53-29-38-100(150)119(173)144-96(68-129)116(170)142-92(61-76(5)6)124(178)151-71-82(153)65-102(151)120(174)140-90(63-79-69-133-85-34-27-25-32-83(79)85)114(168)136-86(49-50-128)112(166)143-94(122(176)148(10)101(36-14-12-2)125(179)147(99)9)64-80-70-149(72-110(163)164)98-37-28-26-33-84(80)98/h25-28,32-34,37,41-44,69-70,75-77,82,86-97,99-102,133,152-153H,11-24,29-31,35-36,38-40,45-68,71-74,128-129H2,1-10H3,(H2,130,154)(H,131,155)(H,132,156)(H,134,157)(H,135,158)(H,136,168)(H,137,169)(H,138,171)(H,139,172)(H,140,174)(H,141,165)(H,142,170)(H,143,166)(H,144,173)(H,145,167)(H,159,160)(H,161,162)(H,163,164)(H,180,181)(H,182,183)/t77-,82+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,99-,100-,101-,102-/m0/s1.

What are the key properties of 14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid?

14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid has a molecular weight of 2647.13 g/mol, XLogP of 0.65, 65 rotatable bonds, 25 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(1S)-4-[3-[2-[2-[3-[[(4S)-4-[[(2S)-2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 134380543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).