2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine

C68H98N22O9 — CID 25086982

IUPAC2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C68H98N22O9/c1-5-38(4)56-65(99)85-48(23-12-13-27-69)58(92)86-52(31-39-34-79-45-20-9-6-17-42(39)45)61(95)83-49(24-14-28-76-66(70)71)57(91)82-50(25-15-29-77-67(72)73)59(93)87-53(32-40-35-80-46-21-10-7-18-43(40)46)62(96)89-55(37(2)3)64(98)84-51(26-16-30-78-68(74)75)60(94)88-54(63(97)90-56)33-41-36-81-47-22-11-8-19-44(41)47/h6-11,17-22,34-38,48-56,79-81H,5,12-16,23-33,69H2,1-4H3,(H,82,91)(H,83,95)(H,84,98)(H,85,99)(H,86,92)(H,87,93)(H,88,94)(H,89,96)(H,90,97)(H4,70,71,76)(H4,72,73,77)(H4,74,75,78)/t38-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
InChIKeyJGQUIXLLECNRNO-WCRJCWCQSA-N
MW1367.68 g/mol
LogP-0.47
Rot. Bonds25

About 2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine

2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine (PubChem CID 25086982) has the molecular formula C68H98N22O9 and a molecular weight of 1367.68 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine
PubChem CID25086982
Molecular FormulaC68H98N22O9
Molecular Weight1367.68 g/mol
Exact Mass1366.79
IUPAC Name2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C68H98N22O9/c1-5-38(4)56-65(99)85-48(23-12-13-27-69)58(92)86-52(31-39-34-79-45-20-9-6-17-42(39)45)61(95)83-49(24-14-28-76-66(70)71)57(91)82-50(25-15-29-77-67(72)73)59(93)87-53(32-40-35-80-46-21-10-7-18-43(40)46)62(96)89-55(37(2)3)64(98)84-51(26-16-30-78-68(74)75)60(94)88-54(63(97)90-56)33-41-36-81-47-22-11-8-19-44(41)47/h6-11,17-22,34-38,48-56,79-81H,5,12-16,23-33,69H2,1-4H3,(H,82,91)(H,83,95)(H,84,98)(H,85,99)(H,86,92)(H,87,93)(H,88,94)(H,89,96)(H,90,97)(H4,70,71,76)(H4,72,73,77)(H4,74,75,78)/t38-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
InChIKeyJGQUIXLLECNRNO-WCRJCWCQSA-N
XLogP-0.47
TPSA528.49 Ų
H-Bond Donors19
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.68
LogP ≤ 5-0.47
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1013

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'}

Analyze 2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(3S,6S,9R,12S,15S,18R)-6-(3-aminopropyl)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine
CID 53377711
2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10556386
2-[3-[(2S,5S,8S,11R,14S,17S)-5-benzyl-8,11-bis[3-(diaminomethylideneamino)propyl]-14,17-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
CID 11400426
2-[3-[(3R,9S,12S,15R,18S,21S,22S)-18-[(2S)-butan-2-yl]-12-[3-(diaminomethylideneamino)propyl]-22-hydroxy-9-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosan-15-yl]propyl]guanidine
CID 53355721
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30,33-pentakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-36-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-27-yl]propyl]guanidine
CID 45104242
(3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 102280921
2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2S)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10326645
2-[3-[(2R,5R,8S,11R,14S)-14-benzyl-11-[(2R)-butan-2-yl]-8-(2-methylpropyl)-3,6,9,12,15-pentaoxo-5-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10508219
(3S,6S,9S,12S,15S,18S)-3,6,12-tris(4-aminobutyl)-9-benzyl-15,18-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 656996
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-27-yl]propyl]guanidine
CID 73352212
2-[3-[(3S,6S,9R,12S,15S,18R)-12-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-6-[3-(1,4,5,6-tetrahydropyrimidin-2-ylmethylamino)propyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine
CID 53378665
(3S,6R,9S,12S)-3-(4-aminobutyl)-9-[(3S)-3-amino-2-oxo-1-phenylbutyl]-12-[(1R)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 101159873

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine (CID 25086982) is 2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC1=O.
What is the InChIKey of 2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine?
The InChIKey is JGQUIXLLECNRNO-WCRJCWCQSA-N. The full InChI is InChI=1S/C68H98N22O9/c1-5-38(4)56-65(99)85-48(23-12-13-27-69)58(92)86-52(31-39-34-79-45-20-9-6-17-42(39)45)61(95)83-49(24-14-28-76-66(70)71)57(91)82-50(25-15-29-77-67(72)73)59(93)87-53(32-40-35-80-46-21-10-7-18-43(40)46)62(96)89-55(37(2)3)64(98)84-51(26-16-30-78-68(74)75)60(94)88-54(63(97)90-56)33-41-36-81-47-22-11-8-19-44(41)47/h6-11,17-22,34-38,48-56,79-81H,5,12-16,23-33,69H2,1-4H3,(H,82,91)(H,83,95)(H,84,98)(H,85,99)(H,86,92)(H,87,93)(H,88,94)(H,89,96)(H,90,97)(H4,70,71,76)(H4,72,73,77)(H4,74,75,78)/t38-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1.
What are the key properties of 2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine?
2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine has a molecular weight of 1367.68 g/mol, XLogP of -0.47, 25 rotatable bonds, 19 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(4-aminobutyl)-8-[(2S)-butan-2-yl]-17,20-bis[3-(diaminomethylideneamino)propyl]-5,14,23-tris(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-26-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propyl]guanidine is sourced from PubChem (CID 25086982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).