(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

C54H88N16O13S — CID 53321302

IUPAC(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
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1C/C=C/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)N[C@@H](CCC(N)=O)C(=O)N1)C(N)=O
InChIInChI=1S/C54H88N16O13S/c1-7-29(3)43(45(58)74)68-49(78)33-14-9-10-15-34(63-48(77)37(22-25-84-6)61-31(5)71)50(79)69-44(30(4)8-2)53(82)66-38(16-11-12-23-55)54(83)70-24-13-17-40(70)52(81)67-39(26-32-27-59-28-60-32)51(80)65-36(19-21-42(57)73)47(76)64-35(46(75)62-33)18-20-41(56)72/h9-10,27-30,33-40,43-44H,7-8,11-26,55H2,1-6H3,(H2,56,72)(H2,57,73)(H2,58,74)(H,59,60)(H,61,71)(H,62,75)(H,63,77)(H,64,76)(H,65,80)(H,66,82)(H,67,81)(H,68,78)(H,69,79)/b10-9+/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,43-,44-/m0/s1
InChIKeyJFTFCNLLGWPELF-CQHRBOEQSA-N
MW1201.46 g/mol
LogP-3.33
Rot. Bonds25

About (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

(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 (PubChem CID 53321302) has the molecular formula C54H88N16O13S and a molecular weight of 1201.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53321302
Molecular FormulaC54H88N16O13S
Molecular Weight1201.46 g/mol
Exact Mass1200.64
IUPAC Name(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
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1C/C=C/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)N[C@@H](CCC(N)=O)C(=O)N1)C(N)=O
InChIInChI=1S/C54H88N16O13S/c1-7-29(3)43(45(58)74)68-49(78)33-14-9-10-15-34(63-48(77)37(22-25-84-6)61-31(5)71)50(79)69-44(30(4)8-2)53(82)66-38(16-11-12-23-55)54(83)70-24-13-17-40(70)52(81)67-39(26-32-27-59-28-60-32)51(80)65-36(19-21-42(57)73)47(76)64-35(46(75)62-33)18-20-41(56)72/h9-10,27-30,33-40,43-44H,7-8,11-26,55H2,1-6H3,(H2,56,72)(H2,57,73)(H2,58,74)(H,59,60)(H,61,71)(H,62,75)(H,63,77)(H,64,76)(H,65,80)(H,66,82)(H,67,81)(H,68,78)(H,69,79)/b10-9+/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,43-,44-/m0/s1
InChIKeyJFTFCNLLGWPELF-CQHRBOEQSA-N
XLogP-3.33
TPSA466.18 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.46
LogP ≤ 5-3.33
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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
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
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
3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide
CID 21458225
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,42S,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]-4,42,54,69-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 122187311
(3S,6S,9S,12R,15S,21S,24S,27S,30S,33S)-9,27-bis(4-aminobutyl)-3,21-bis(1H-imidazol-5-ylmethyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 146032896
(3S,6S,11S,14S,17S,20S)-3-(2-amino-2-oxoethyl)-N-[(2S)-1-amino-1-oxopropan-2-yl]-6-[[(2S)-2,6-diaminohexanoyl]amino]-14-[(1R)-1-hydroxyethyl]-17-methyl-2,5,13,16,19-pentaoxo-1,4,12,15,18-pentazabicyclo[18.3.0]tricos-8-ene-11-carboxamide
CID 73355888
(1R,2aS,4S,7S,10S,13S,19S,22S,25S,28S,31R,36R,39S,42S,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)-42-(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 122187285
2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide
CID 21456406

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](NC(=O)[C@@H]1C/C=C/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)N[C@@H](CCC(N)=O)C(=O)N1)C(N)=O.
What is the InChIKey of (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?
The InChIKey is JFTFCNLLGWPELF-CQHRBOEQSA-N. The full InChI is InChI=1S/C54H88N16O13S/c1-7-29(3)43(45(58)74)68-49(78)33-14-9-10-15-34(63-48(77)37(22-25-84-6)61-31(5)71)50(79)69-44(30(4)8-2)53(82)66-38(16-11-12-23-55)54(83)70-24-13-17-40(70)52(81)67-39(26-32-27-59-28-60-32)51(80)65-36(19-21-42(57)73)47(76)64-35(46(75)62-33)18-20-41(56)72/h9-10,27-30,33-40,43-44H,7-8,11-26,55H2,1-6H3,(H2,56,72)(H2,57,73)(H2,58,74)(H,59,60)(H,61,71)(H,62,75)(H,63,77)(H,64,76)(H,65,80)(H,66,82)(H,67,81)(H,68,78)(H,69,79)/b10-9+/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-,43-,44-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1201.46 g/mol, XLogP of -3.33, 25 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53321302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).