(3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide

C51H71N15O10S2 — CID 57394673

IUPAC(3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC1=O
InChIInChI=1S/C51H71N15O10S2/c1-26(2)18-36-45(71)64-39(44(70)59-23-41(53)68)25-78-77-24-32(52)43(69)65-42(27(3)67)49(75)60-35(14-8-16-56-51(54)55)50(76)66-17-9-15-40(66)48(74)63-38(20-29-22-58-34-13-7-5-11-31(29)34)47(73)62-37(46(72)61-36)19-28-21-57-33-12-6-4-10-30(28)33/h4-7,10-13,21-22,26-27,32,35-40,42,57-58,67H,8-9,14-20,23-25,52H2,1-3H3,(H2,53,68)(H,59,70)(H,60,75)(H,61,72)(H,62,73)(H,63,74)(H,64,71)(H,65,69)(H4,54,55,56)/t27-,32+,35+,36+,37+,38+,39+,40+,42+/m1/s1
InChIKeyPAQSLHOSTWBBHL-XTMBZNHYSA-N
MW1118.36 g/mol
LogP-1.86
Rot. Bonds14

About (3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide

(3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide (PubChem CID 57394673) has the molecular formula C51H71N15O10S2 and a molecular weight of 1118.36 g/mol. Its IUPAC name is (3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide.

Molecular Properties

Compound Name(3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide
PubChem CID57394673
Molecular FormulaC51H71N15O10S2
Molecular Weight1118.36 g/mol
Exact Mass1117.49
IUPAC Name(3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC1=O
InChIInChI=1S/C51H71N15O10S2/c1-26(2)18-36-45(71)64-39(44(70)59-23-41(53)68)25-78-77-24-32(52)43(69)65-42(27(3)67)49(75)60-35(14-8-16-56-51(54)55)50(76)66-17-9-15-40(66)48(74)63-38(20-29-22-58-34-13-7-5-11-31(29)34)47(73)62-37(46(72)61-36)19-28-21-57-33-12-6-4-10-30(28)33/h4-7,10-13,21-22,26-27,32,35-40,42,57-58,67H,8-9,14-20,23-25,52H2,1-3H3,(H2,53,68)(H,59,70)(H,60,75)(H,61,72)(H,62,73)(H,63,74)(H,64,71)(H,65,69)(H4,54,55,56)/t27-,32+,35+,36+,37+,38+,39+,40+,42+/m1/s1
InChIKeyPAQSLHOSTWBBHL-XTMBZNHYSA-N
XLogP-1.86
TPSA409.33 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.36
LogP ≤ 5-1.86
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide with MolForge

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Related Compounds

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
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)-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
5-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]pentanoic acid
CID 10746849
(2S)-2-[[(3S,6S,11S,14S,17S)-3-(4-aminobutyl)-6-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,8,13,16-pentaoxo-1,4,7,12,15-pentazabicyclo[15.3.0]icosane-11-carbonyl]amino]-4-methylpentanoic acid
CID 10056201
(3S,9S,12S,20R,23S,26S)-15-amino-9-(4-aminobutyl)-23-[3-(diaminomethylideneamino)propyl]-12-[(1R)-1-hydroxyethyl]-2,8,11,14,22,25-hexaoxo-17,18-dithia-1,7,10,13,21,24-hexazatricyclo[24.3.0.03,7]nonacosane-20-carboxylic acid
CID 173467158
2-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S)-18-benzyl-9-[3-(diaminomethylideneamino)propyl]-15-[4-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]butyl]-27-[(1R)-1-hydroxyethyl]-3-(1H-indol-3-ylmethyl)-6,21-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-24-yl]acetic acid
CID 162672321
(3S,6S,12S,15S,21S,24S,27S,30S)-3-benzyl-27-[(1S)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 24939434
(3R,6S,12R,15S,21S,24S,27S,30S)-3-benzyl-24-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone
CID 163053118
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
2-[(3S,6S,9S,12S,15S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,24,27-tribenzyl-21-butyl-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.015,19]octatetracontan-12-yl]acetic acid
CID 121390365
(3S,6S,9S,12S,15R,21S,24S,27S,33R,36S,39S,42S,45R)-N-(2-amino-2-oxoethyl)-6,24,27-tribenzyl-21-butyl-12-(hydroxymethyl)-3,39-bis[(4-hydroxyphenyl)methyl]-42-(1H-indol-3-ylmethyl)-7,22,25-trimethyl-36-(2-methylpropyl)-2,5,8,11,14,20,23,26,29,35,38,41,44-tridecaoxo-9-propan-2-yl-31-thia-1,4,7,10,13,19,22,25,28,34,37,40,43-tridecazatricyclo[43.4.0.015,19]nonatetracontane-33-carboxamide
CID 130415985

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide?
The IUPAC name of (3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide (CID 57394673) is (3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide.
What is the SMILES notation for (3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide?
The canonical SMILES for (3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC1=O.
What is the InChIKey of (3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide?
The InChIKey is PAQSLHOSTWBBHL-XTMBZNHYSA-N. The full InChI is InChI=1S/C51H71N15O10S2/c1-26(2)18-36-45(71)64-39(44(70)59-23-41(53)68)25-78-77-24-32(52)43(69)65-42(27(3)67)49(75)60-35(14-8-16-56-51(54)55)50(76)66-17-9-15-40(66)48(74)63-38(20-29-22-58-34-13-7-5-11-31(29)34)47(73)62-37(46(72)61-36)19-28-21-57-33-12-6-4-10-30(28)33/h4-7,10-13,21-22,26-27,32,35-40,42,57-58,67H,8-9,14-20,23-25,52H2,1-3H3,(H2,53,68)(H,59,70)(H,60,75)(H,61,72)(H,62,73)(H,63,74)(H,64,71)(H,65,69)(H4,54,55,56)/t27-,32+,35+,36+,37+,38+,39+,40+,42+/m1/s1.
What are the key properties of (3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide?
(3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide has a molecular weight of 1118.36 g/mol, XLogP of -1.86, 14 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9R,14R,17S,20S,23S,26S)-9-amino-N-(2-amino-2-oxoethyl)-3-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-20,23-bis(1H-indol-3-ylmethyl)-17-(2-methylpropyl)-2,5,8,16,19,22,25-heptaoxo-11,12-dithia-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-14-carboxamide is sourced from PubChem (CID 57394673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).