(2S)-2-[[(2R)-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]pent-4-ynoic acid

C98H137N21O25S — CID 171735635

About (2S)-2-[[(2R)-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]pent-4-ynoic acid

(2S)-2-[[(2R)-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]pent-4-ynoic acid (PubChem CID 171735635) has the molecular formula C98H137N21O25S and a molecular weight of 2041.36 g/mol. Its IUPAC name is (2S)-2-[[(2R)-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]pent-4-ynoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-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]pent-4-ynoic acid
• PubChem CID: 171735635
• Molecular Formula: C98H137N21O25S
• Molecular Weight: 2041.36 g/mol
• Exact Mass: 2039.98
• IUPAC Name: (2S)-2-[[(2R)-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]pent-4-ynoic acid
• SMILES: C#CC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]1CSCC(=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)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)O
• InChI: InChI=1S/C98H137N21O25S/c1-12-15-26-75-90(135)107-65(37-52(4)5)85(130)113-73(89(134)106-67(44-81(124)125)87(132)105-64(22-14-3)98(143)144)50-145-51-80(123)103-69(39-55-30-32-58(120)33-31-55)93(138)114(9)54(8)83(128)109-71(43-79(101)122)95(140)118-36-21-29-76(118)91(136)112-72(45-100)88(133)110-68(38-53(6)7)96(141)119-48-59(121)42-78(119)92(137)108-66(40-56-46-102-62-25-19-17-23-60(56)62)86(131)104-63(34-35-99)84(129)111-70(94(139)116(11)77(27-16-13-2)97(142)115(75)10)41-57-47-117(49-82(126)127)74-28-20-18-24-61(57)74/h3,17-20,23-25,28,30-33,46-47,52-54,59,63-73,75-78,102,120-121H,12-13,15-16,21-22,26-27,29,34-45,48-51,99-100H2,1-2,4-11H3,(H2,101,122)(H,103,123)(H,104,131)(H,105,132)(H,106,134)(H,107,135)(H,108,137)(H,109,128)(H,110,133)(H,111,129)(H,112,136)(H,113,130)(H,124,125)(H,126,127)(H,143,144)/t54-,59+,63-,64-,65-,66-,67+,68-,69-,70-,71-,72-,73-,75-,76-,77-,78-/m0/s1
• InChIKey: DLCGIBCADNGKIK-CBXUPNOWSA-N
• XLogP: -2.29
• TPSA: 689.86 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.36
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-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]pent-4-ynoic acid?

The IUPAC name of (2S)-2-[[(2R)-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]pent-4-ynoic acid (CID 171735635) is (2S)-2-[[(2R)-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]pent-4-ynoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-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]pent-4-ynoic acid?

The canonical SMILES for (2S)-2-[[(2R)-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]pent-4-ynoic acid is C#CC[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]1CSCC(=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)N(C)[C@@H](CCCC)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-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]pent-4-ynoic acid?

The InChIKey is DLCGIBCADNGKIK-CBXUPNOWSA-N. The full InChI is InChI=1S/C98H137N21O25S/c1-12-15-26-75-90(135)107-65(37-52(4)5)85(130)113-73(89(134)106-67(44-81(124)125)87(132)105-64(22-14-3)98(143)144)50-145-51-80(123)103-69(39-55-30-32-58(120)33-31-55)93(138)114(9)54(8)83(128)109-71(43-79(101)122)95(140)118-36-21-29-76(118)91(136)112-72(45-100)88(133)110-68(38-53(6)7)96(141)119-48-59(121)42-78(119)92(137)108-66(40-56-46-102-62-25-19-17-23-60(56)62)86(131)104-63(34-35-99)84(129)111-70(94(139)116(11)77(27-16-13-2)97(142)115(75)10)41-57-47-117(49-82(126)127)74-28-20-18-24-61(57)74/h3,17-20,23-25,28,30-33,46-47,52-54,59,63-73,75-78,102,120-121H,12-13,15-16,21-22,26-27,29,34-45,48-51,99-100H2,1-2,4-11H3,(H2,101,122)(H,103,123)(H,104,131)(H,105,132)(H,106,134)(H,107,135)(H,108,137)(H,109,128)(H,110,133)(H,111,129)(H,112,136)(H,113,130)(H,124,125)(H,126,127)(H,143,144)/t54-,59+,63-,64-,65-,66-,67+,68-,69-,70-,71-,72-,73-,75-,76-,77-,78-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-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]pent-4-ynoic acid?

(2S)-2-[[(2R)-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]pent-4-ynoic acid has a molecular weight of 2041.36 g/mol, XLogP of -2.29, 31 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-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]pent-4-ynoic acid is sourced from PubChem (CID 171735635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).