(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide

C43H69N15O9S3 — CID 70693247

IUPAC(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide
SMILESCSCC[C@@H]1NC(=O)[C@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2c3ccccc3CCN2C1=O
InChIInChI=1S/C43H69N15O9S3/c1-23(2)19-30-38(64)54-27(11-7-15-49-42(45)46)36(62)51-20-33(60)53-31(35(44)61)21-69-70-22-32(52-24(3)59)39(65)56-29(14-18-68-4)41(67)58-17-13-25-9-5-6-10-26(25)34(58)40(66)55-28(37(63)57-30)12-8-16-50-43(47)48/h5-6,9-10,23,27-32,34H,7-8,11-22H2,1-4H3,(H2,44,61)(H,51,62)(H,52,59)(H,53,60)(H,54,64)(H,55,66)(H,56,65)(H,57,63)(H4,45,46,49)(H4,47,48,50)/t27-,28-,29-,30-,31-,32+,34-/m0/s1
InChIKeyZBGRRSXIHFNFOD-SOQBRSINSA-N
MW1036.32 g/mol
LogP-3.06
Rot. Bonds15

About (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide

(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide (PubChem CID 70693247) has the molecular formula C43H69N15O9S3 and a molecular weight of 1036.32 g/mol. Its IUPAC name is (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide.

Molecular Properties

Compound Name(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide
PubChem CID70693247
Molecular FormulaC43H69N15O9S3
Molecular Weight1036.32 g/mol
Exact Mass1035.46
IUPAC Name(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide
SMILESCSCC[C@@H]1NC(=O)[C@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2c3ccccc3CCN2C1=O
InChIInChI=1S/C43H69N15O9S3/c1-23(2)19-30-38(64)54-27(11-7-15-49-42(45)46)36(62)51-20-33(60)53-31(35(44)61)21-69-70-22-32(52-24(3)59)39(65)56-29(14-18-68-4)41(67)58-17-13-25-9-5-6-10-26(25)34(58)40(66)55-28(37(63)57-30)12-8-16-50-43(47)48/h5-6,9-10,23,27-32,34H,7-8,11-22H2,1-4H3,(H2,44,61)(H,51,62)(H,52,59)(H,53,60)(H,54,64)(H,55,66)(H,56,65)(H,57,63)(H4,45,46,49)(H4,47,48,50)/t27-,28-,29-,30-,31-,32+,34-/m0/s1
InChIKeyZBGRRSXIHFNFOD-SOQBRSINSA-N
XLogP-3.06
TPSA395.90 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.32
LogP ≤ 5-3.06
H-Bond Donors ≤ 512
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,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide with MolForge

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Related Compounds

(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22-hexaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide
CID 70691101
(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-23-[3-(carbamoylamino)propyl]-17-[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazabicyclo[24.3.0]nonacosane-11-carboxamide
CID 70691132
24-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3,12-bis[3-(diaminomethylideneamino)propyl]-6-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-21-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,31-nonaoxo-9-propan-2-yl-26,27-dithia-1,4,7,10,13,16,19,22,30-nonazabicyclo[30.3.0]pentatriacontane-29-carboxamide
CID 57340379
(3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide
CID 70693246
31-amino-19-[3-(diaminomethylideneamino)propyl]-13-[(4-hydroxyphenyl)methyl]-25-(2-methylpropyl)-28-(2-methylsulfanylethyl)-6,12,15,18,21,24,27,30-octaoxo-16-propan-2-yl-1,2-dithia-5,11,14,17,20,23,26,29-octazacyclodotriacontane-4-carboxamide
CID 57340373
2-[(3S,6R,14S,17S,29S)-6-acetamido-3-(2-amino-2-oxoethyl)-11-carbamoyl-14,26-bis[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-20-yl]acetic acid
CID 171360220
2-[(3S,6R,11R,14S,17R,20S,26S,29R)-6-acetamido-3-(2-amino-2-oxoethyl)-11-carbamoyl-14,26-bis[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-20-yl]acetic acid
CID 73353150
3-[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40R)-40-acetamido-13,31-bis(4-aminobutyl)-34-[(2S)-butan-2-yl]-4-carbamoyl-22-(carboxymethyl)-16-[3-(diaminomethylideneamino)propyl]-25-methyl-28,37-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38-dodecazacyclohentetracont-7-yl]propanoic acid
CID 166628322
3-[(3S,6R,11R,14S,17S,20S,26S,29S)-6-acetamido-3-(2-amino-2-oxoethyl)-11-carbamoyl-20-(carboxymethyl)-26-[3-(diaminomethylideneamino)propyl]-17-[(4-methoxyphenyl)methyl]-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontan-14-yl]propanoic acid
CID 10373979
19-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-16-(3-aminopropyl)-28-[(2-amino-3-sulfanylpropanoyl)amino]-10-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
CID 163787389
2-[(6S,9S,15S,18R,26S)-6-(4-aminobutyl)-23-carbamoyl-26-(carboxymethyl)-15-[3-(diaminomethylideneamino)propyl]-18-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-9-yl]acetic acid
CID 139483622
28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
CID 139600795

Frequently Asked Questions

What is the IUPAC name of (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide?
The IUPAC name of (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide (CID 70693247) is (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide.
What is the SMILES notation for (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide?
The canonical SMILES for (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide is CSCC[C@@H]1NC(=O)[C@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2c3ccccc3CCN2C1=O.
What is the InChIKey of (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide?
The InChIKey is ZBGRRSXIHFNFOD-SOQBRSINSA-N. The full InChI is InChI=1S/C43H69N15O9S3/c1-23(2)19-30-38(64)54-27(11-7-15-49-42(45)46)36(62)51-20-33(60)53-31(35(44)61)21-69-70-22-32(52-24(3)59)39(65)56-29(14-18-68-4)41(67)58-17-13-25-9-5-6-10-26(25)34(58)40(66)55-28(37(63)57-30)12-8-16-50-43(47)48/h5-6,9-10,23,27-32,34H,7-8,11-22H2,1-4H3,(H2,44,61)(H,51,62)(H,52,59)(H,53,60)(H,54,64)(H,55,66)(H,56,65)(H,57,63)(H4,45,46,49)(H4,47,48,50)/t27-,28-,29-,30-,31-,32+,34-/m0/s1.
What are the key properties of (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide?
(3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide has a molecular weight of 1036.32 g/mol, XLogP of -3.06, 15 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,11R,17S,20S,23S,26S)-6-acetamido-17,23-bis[3-(diaminomethylideneamino)propyl]-20-(2-methylpropyl)-3-(2-methylsulfanylethyl)-2,5,13,16,19,22,25-heptaoxo-8,9-dithia-1,4,12,15,18,21,24-heptazatricyclo[24.8.0.027,32]tetratriaconta-27,29,31-triene-11-carboxamide is sourced from PubChem (CID 70693247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).