(3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide

C55H90N18O15S — CID 73345252

IUPAC(3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CNC(=O)C[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(N)=O
InChIInChI=1S/C55H90N18O15S/c1-7-28(3)44(46(59)79)71-52(85)38-25-61-42(77)23-37(68-49(82)34(18-21-89-6)64-30(5)74)51(84)72-45(29(4)8-2)54(87)67-35(12-9-10-19-56)55(88)73-20-11-13-39(73)53(86)69-36(22-31-24-60-27-63-31)50(83)66-32(14-16-40(57)75)47(80)62-26-43(78)65-33(48(81)70-38)15-17-41(58)76/h24,27-29,32-39,44-45H,7-23,25-26,56H2,1-6H3,(H2,57,75)(H2,58,76)(H2,59,79)(H,60,63)(H,61,77)(H,62,80)(H,64,74)(H,65,78)(H,66,83)(H,67,87)(H,68,82)(H,69,86)(H,70,81)(H,71,85)(H,72,84)/t28-,29-,32-,33-,34-,35-,36-,37-,38-,39-,44-,45-/m0/s1
InChIKeyLWPIUWCIAPMSSU-UTFRMVCXSA-N
MW1275.50 g/mol
LogP-6.05
Rot. Bonds25

About (3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide

(3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide (PubChem CID 73345252) has the molecular formula C55H90N18O15S and a molecular weight of 1275.50 g/mol. Its IUPAC name is (3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide.

Molecular Properties

Compound Name(3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide
PubChem CID73345252
Molecular FormulaC55H90N18O15S
Molecular Weight1275.50 g/mol
Exact Mass1274.66
IUPAC Name(3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CNC(=O)C[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(N)=O
InChIInChI=1S/C55H90N18O15S/c1-7-28(3)44(46(59)79)71-52(85)38-25-61-42(77)23-37(68-49(82)34(18-21-89-6)64-30(5)74)51(84)72-45(29(4)8-2)54(87)67-35(12-9-10-19-56)55(88)73-20-11-13-39(73)53(86)69-36(22-31-24-60-27-63-31)50(83)66-32(14-16-40(57)75)47(80)62-26-43(78)65-33(48(81)70-38)15-17-41(58)76/h24,27-29,32-39,44-45H,7-23,25-26,56H2,1-6H3,(H2,57,75)(H2,58,76)(H2,59,79)(H,60,63)(H,61,77)(H,62,80)(H,64,74)(H,65,78)(H,66,83)(H,67,87)(H,68,82)(H,69,86)(H,70,81)(H,71,85)(H,72,84)/t28-,29-,32-,33-,34-,35-,36-,37-,38-,39-,44-,45-/m0/s1
InChIKeyLWPIUWCIAPMSSU-UTFRMVCXSA-N
XLogP-6.05
TPSA524.38 Ų
H-Bond Donors16
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.50
LogP ≤ 5-6.05
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide 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

(3S,6S,9S,11E,14S,17S,20S,23S,26S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,20-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-23-(1H-imidazol-5-ylmethyl)-2,5,8,16,19,22,25-heptaoxo-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacos-11-ene-14-carboxamide
CID 53321302
(3S,6S,9S,14S,17S,20S,23S,26S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,20-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-23-(1H-imidazol-5-ylmethyl)-2,5,8,16,19,22,25-heptaoxo-1,4,7,15,18,21,24-heptazabicyclo[24.3.0]nonacos-11-ene-14-carboxamide
CID 57396674
3-[(3S,6S,9S,15S,18S,21S)-3-(4-aminobutyl)-6-[(2S)-butan-2-yl]-9-[3-(diaminomethylideneamino)propyl]-18-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]propanamide
CID 10284193
3-[(6S,9S,12S,18S,21S,24S,27S)-18-(4-aminobutyl)-21-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,17,20,23,26-octaoxo-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-6-yl]propanamide
CID 10191330
2-[3-[3-(4-aminobutyl)-6-butan-2-yl-15-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propyl]guanidine
CID 18446205
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,51,54,69-tetrakis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187309
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-54,69-bis(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-4,99-dimethyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187445
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87,99-pentakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-25-(naphthalen-1-ylmethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187322
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,69-bis(3-carbamimidamidopropyl)-54-(2-carboxyethyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187282
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-10,51,75,87-tetrakis(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-25-(naphthalen-1-ylmethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187467
3-[(3S,6S,9S,15S,18S,21S,24S,27S,30S)-21-(4-aminobutyl)-3,6-dibenzyl-18-[(2S)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-24-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,26,29-nonaoxo-1,4,7,13,16,19,22,25,28-nonazatricyclo[28.3.0.09,13]tritriacontan-27-yl]propanamide
CID 10079930
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,45R,48S,51S,54S,57R,60S,63S,66S,69S,72S,75S,78S,81S,84S,87S,90R,93S,96S,99S)-51,75,87-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-93-(3-amino-3-oxopropyl)-60,96-dibenzyl-19,28-bis[(2S)-butan-2-yl]-4,54,69-tris(3-carbamimidamidopropyl)-25-(carboxymethyl)-2a,22,39,48-tetrakis[(1R)-1-hydroxyethyl]-7,63,81-tris(hydroxymethyl)-72-[(4-hydroxyphenyl)methyl]-84-(1H-imidazol-5-ylmethyl)-99-methyl-66-(2-methylpropyl)-78-(2-methylsulfanylethyl)-10-(naphthalen-1-ylmethyl)-1a,3,4a,6,9,12,18,21,24,27,30,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,83,86,89,92,95,98-dotriacontaoxo-6a,7a,10a,11a,33,34-hexathia-a,2,3a,5,8,11,17,20,23,26,29,37,40,43,46,49,52,55,58,61,64,67,70,73,76,79,82,85,88,91,94,97-dotriacontazatetracyclo[55.47.4.445,90.013,17]dodecahectane-36-carboxylic acid
CID 122187470

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide?
The IUPAC name of (3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide (CID 73345252) is (3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide.
What is the SMILES notation for (3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide?
The canonical SMILES for (3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide is CC[C@H](C)[C@H](NC(=O)[C@@H]1CNC(=O)C[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(N)=O.
What is the InChIKey of (3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide?
The InChIKey is LWPIUWCIAPMSSU-UTFRMVCXSA-N. The full InChI is InChI=1S/C55H90N18O15S/c1-7-28(3)44(46(59)79)71-52(85)38-25-61-42(77)23-37(68-49(82)34(18-21-89-6)64-30(5)74)51(84)72-45(29(4)8-2)54(87)67-35(12-9-10-19-56)55(88)73-20-11-13-39(73)53(86)69-36(22-31-24-60-27-63-31)50(83)66-32(14-16-40(57)75)47(80)62-26-43(78)65-33(48(81)70-38)15-17-41(58)76/h24,27-29,32-39,44-45H,7-23,25-26,56H2,1-6H3,(H2,57,75)(H2,58,76)(H2,59,79)(H,60,63)(H,61,77)(H,62,80)(H,64,74)(H,65,78)(H,66,83)(H,67,87)(H,68,82)(H,69,86)(H,70,81)(H,71,85)(H,72,84)/t28-,29-,32-,33-,34-,35-,36-,37-,38-,39-,44-,45-/m0/s1.
What are the key properties of (3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide?
(3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide has a molecular weight of 1275.50 g/mol, XLogP of -6.05, 25 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,14S,17S,23S,26S,29S)-9-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-(4-aminobutyl)-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-17,23-bis(3-amino-3-oxopropyl)-6-[(2S)-butan-2-yl]-26-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,19,22,25,28-nonaoxo-1,4,7,12,15,18,21,24,27-nonazabicyclo[27.3.0]dotriacontane-14-carboxamide is sourced from PubChem (CID 73345252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).