3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid

C84H109N17O17 — CID 71597714

IUPAC3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C84H109N17O17/c1-8-44(4)69-84(118)101-33-19-29-67(101)80(114)95-65(37-50-41-88-58-26-15-11-22-54(50)58)78(112)100-72(47(7)104)83(117)96-66(38-51-42-89-59-27-16-12-23-55(51)59)79(113)99-70(45(5)102)81(115)90-60(28-17-18-32-85)73(107)93-63(35-48-39-86-56-24-13-9-20-52(48)56)75(109)92-62(34-43(2)3)76(110)98-71(46(6)103)82(116)91-61(30-31-68(105)106)74(108)94-64(77(111)97-69)36-49-40-87-57-25-14-10-21-53(49)57/h9-16,20-27,39-47,60-67,69-72,86-89,102-104H,8,17-19,28-38,85H2,1-7H3,(H,90,115)(H,91,116)(H,92,109)(H,93,107)(H,94,108)(H,95,114)(H,96,117)(H,97,111)(H,98,110)(H,99,113)(H,100,112)(H,105,106)/t44-,45+,46+,47+,60+,61+,62-,63+,64-,65+,66-,67-,69-,70-,71+,72+/m0/s1
InChIKeyLSKZEJBMJOSXTM-ZJMPJUEDSA-N
MW1628.90 g/mol
LogP1.45
Rot. Bonds22

About 3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid

3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid (PubChem CID 71597714) has the molecular formula C84H109N17O17 and a molecular weight of 1628.90 g/mol. Its IUPAC name is 3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid
PubChem CID71597714
Molecular FormulaC84H109N17O17
Molecular Weight1628.90 g/mol
Exact Mass1627.82
IUPAC Name3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C84H109N17O17/c1-8-44(4)69-84(118)101-33-19-29-67(101)80(114)95-65(37-50-41-88-58-26-15-11-22-54(50)58)78(112)100-72(47(7)104)83(117)96-66(38-51-42-89-59-27-16-12-23-55(51)59)79(113)99-70(45(5)102)81(115)90-60(28-17-18-32-85)73(107)93-63(35-48-39-86-56-24-13-9-20-52(48)56)75(109)92-62(34-43(2)3)76(110)98-71(46(6)103)82(116)91-61(30-31-68(105)106)74(108)94-64(77(111)97-69)36-49-40-87-57-25-14-10-21-53(49)57/h9-16,20-27,39-47,60-67,69-72,86-89,102-104H,8,17-19,28-38,85H2,1-7H3,(H,90,115)(H,91,116)(H,92,109)(H,93,107)(H,94,108)(H,95,114)(H,96,117)(H,97,111)(H,98,110)(H,99,113)(H,100,112)(H,105,106)/t44-,45+,46+,47+,60+,61+,62-,63+,64-,65+,66-,67-,69-,70-,71+,72+/m0/s1
InChIKeyLSKZEJBMJOSXTM-ZJMPJUEDSA-N
XLogP1.45
TPSA527.58 Ų
H-Bond Donors20
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001628.90
LogP ≤ 51.45
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid?
The IUPAC name of 3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid (CID 71597714) is 3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid?
The canonical SMILES for 3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid?
The InChIKey is LSKZEJBMJOSXTM-ZJMPJUEDSA-N. The full InChI is InChI=1S/C84H109N17O17/c1-8-44(4)69-84(118)101-33-19-29-67(101)80(114)95-65(37-50-41-88-58-26-15-11-22-54(50)58)78(112)100-72(47(7)104)83(117)96-66(38-51-42-89-59-27-16-12-23-55(51)59)79(113)99-70(45(5)102)81(115)90-60(28-17-18-32-85)73(107)93-63(35-48-39-86-56-24-13-9-20-52(48)56)75(109)92-62(34-43(2)3)76(110)98-71(46(6)103)82(116)91-61(30-31-68(105)106)74(108)94-64(77(111)97-69)36-49-40-87-57-25-14-10-21-53(49)57/h9-16,20-27,39-47,60-67,69-72,86-89,102-104H,8,17-19,28-38,85H2,1-7H3,(H,90,115)(H,91,116)(H,92,109)(H,93,107)(H,94,108)(H,95,114)(H,96,117)(H,97,111)(H,98,110)(H,99,113)(H,100,112)(H,105,106)/t44-,45+,46+,47+,60+,61+,62-,63+,64-,65+,66-,67-,69-,70-,71+,72+/m0/s1.
What are the key properties of 3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid?
3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid has a molecular weight of 1628.90 g/mol, XLogP of 1.45, 22 rotatable bonds, 20 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6S,9R,12R,15S,18R,21R,24S,27S,30R,33R,36S)-21-(4-aminobutyl)-3-[(2S)-butan-2-yl]-12,24,30-tris[(1R)-1-hydroxyethyl]-6,18,27,33-tetrakis(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1,4,7,10,13,16,19,22,25,28,31,34-dodecazabicyclo[34.3.0]nonatriacontan-9-yl]propanoic acid is sourced from PubChem (CID 71597714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).