(1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide

C76H126N20O19S2 — CID 171034369

IUPAC(1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide
SMILESCCC(C)C1NC(=O)CNC(=O)C2CCC(CC2)CNC(=O)CNC(=O)CC(C(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C2NC(=O)C(C(C)CC)NC(=O)C3CCCN3C(=O)C3CCCN3C(=O)C(CC(C)(C)C)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CSSC2(C)C)NC1=O
InChIInChI=1S/C76H126N20O19S2/c1-12-39(4)56-68(110)89-49-38-116-117-76(10,11)59(70(112)92-58(41(6)14-3)73(115)95-29-17-20-50(95)66(108)85-45(60(77)102)31-53(99)82-34-54(100)81-33-42-23-25-43(26-24-42)61(103)83-35-55(101)90-56)93-69(111)57(40(5)13-2)91-67(109)51-21-16-28-94(51)72(114)52-22-18-30-96(52)71(113)46(32-75(7,8)9)86-64(106)48(37-98)87-62(104)44(19-15-27-80-74(78)79)84-63(105)47(36-97)88-65(49)107/h39-52,56-59,97-98H,12-38H2,1-11H3,(H2,77,102)(H,81,100)(H,82,99)(H,83,103)(H,84,105)(H,85,108)(H,86,106)(H,87,104)(H,88,107)(H,89,110)(H,90,101)(H,91,109)(H,92,112)(H,93,111)(H4,78,79,80)
InChIKeyDWTZCKFHDROKLX-UHFFFAOYSA-N
MW1688.10 g/mol
LogP-4.36
Rot. Bonds14

About (1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide

(1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide (PubChem CID 171034369) has the molecular formula C76H126N20O19S2 and a molecular weight of 1688.10 g/mol. Its IUPAC name is (1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide.

Molecular Properties

Compound Name(1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide
PubChem CID171034369
Molecular FormulaC76H126N20O19S2
Molecular Weight1688.10 g/mol
Exact Mass1686.89
IUPAC Name(1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide
SMILESCCC(C)C1NC(=O)CNC(=O)C2CCC(CC2)CNC(=O)CNC(=O)CC(C(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C2NC(=O)C(C(C)CC)NC(=O)C3CCCN3C(=O)C3CCCN3C(=O)C(CC(C)(C)C)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CSSC2(C)C)NC1=O
InChIInChI=1S/C76H126N20O19S2/c1-12-39(4)56-68(110)89-49-38-116-117-76(10,11)59(70(112)92-58(41(6)14-3)73(115)95-29-17-20-50(95)66(108)85-45(60(77)102)31-53(99)82-34-54(100)81-33-42-23-25-43(26-24-42)61(103)83-35-55(101)90-56)93-69(111)57(40(5)13-2)91-67(109)51-21-16-28-94(51)72(114)52-22-18-30-96(52)71(113)46(32-75(7,8)9)86-64(106)48(37-98)87-62(104)44(19-15-27-80-74(78)79)84-63(105)47(36-97)88-65(49)107/h39-52,56-59,97-98H,12-38H2,1-11H3,(H2,77,102)(H,81,100)(H,82,99)(H,83,103)(H,84,105)(H,85,108)(H,86,106)(H,87,104)(H,88,107)(H,89,110)(H,90,101)(H,91,109)(H,92,112)(H,93,111)(H4,78,79,80)
InChIKeyDWTZCKFHDROKLX-UHFFFAOYSA-N
XLogP-4.36
TPSA587.18 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001688.10
LogP ≤ 5-4.36
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide with MolForge

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Related Compounds

(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S,47S,50S,56S)-40-amino-4,34,56-tris[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-19-(2,2-dimethylpropyl)-22,28-bis(hydroxymethyl)-37,59,59-trimethyl-3,6,12,18,21,24,27,30,33,36,39,45,49,55,58-pentadecaoxo-60,61-dithia-2,5,11,17,20,23,26,29,32,35,38,44,48,54,57-pentadecazapentacyclo[29.27.4.07,11.013,17.050,54]dohexacontane-47-carboxamide
CID 171034368
2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid
CID 171034396
2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine
CID 171034390
2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-19,25-bis[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetamide
CID 122192773
2-[(1R,4S,7S,13S,19S,25S,28S,31S,34R,37S,43S,46S,52S)-52-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-28-[3-(diaminomethylideneamino)propyl]-31,37-bis[(1R)-1-hydroxyethyl]-25-(hydroxymethyl)-3,6,12,18,24,27,30,33,36,39,42,45,51,54-tetradecaoxo-56,57-dithia-2,5,11,17,23,26,29,32,35,38,41,44,50,53-tetradecazahexacyclo[32.20.4.07,11.013,17.019,23.046,50]octapentacontan-43-yl]acetamide
CID 122192771
2-[(1R,4S,7S,13S,16S,19R,24R,30S,33S,40R)-40-[(2-aminoacetyl)amino]-30-[(2S)-butan-2-yl]-24-carbamoyl-4-[3-(diaminomethylideneamino)propyl]-16-(hydroxymethyl)-3,6,12,15,18,26,29,32,35,41-decaoxo-33-propan-2-yl-21,22,37,38-tetrathia-2,5,11,14,17,25,28,31,34,42-decazatricyclo[17.16.7.07,11]dotetracontan-13-yl]acetic acid
CID 71578362
2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-25-(3-aminopropyl)-49-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid
CID 23730588
2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-25-(4-aminobutyl)-49-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[4-(diaminomethylideneamino)butyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid
CID 23731257
2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-49-(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-[3-(diaminomethylideneamino)propyl]-28,34-bis[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-19-[(4-phenylphenyl)methyl]-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetamide
CID 122192778
2-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S)-25,28-bis(4-aminobutyl)-40-benzyl-4,19-bis[(2S)-butan-2-yl]-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,42-dodecaoxo-44,45-dithia-2,5,11,17,20,23,26,29,32,35,38,41-dodecazatetracyclo[29.11.4.07,11.013,17]hexatetracontan-37-yl]propyl]guanidine
CID 171352885
(1R,4S,10S,13R,27S,30S,33S,36S,39S,42S,53S)-4,27,53-tris[(2S)-butan-2-yl]-50-butyl-36-[3-(diaminomethylideneamino)propyl]-42-(2,2-dimethylpropyl)-33,39-bis(hydroxymethyl)-55-methyl-2,5,11,14,16,22,25,28,31,34,37,40,43,49,51,54-hexadecaoxo-57,58-dithia-3,6,12,15,17,23,26,29,32,35,38,41,44,50,52,55-hexadecazatetracyclo[28.25.3.218,21.06,10]hexacontane-13-carboxamide
CID 170657921
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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide?
The IUPAC name of (1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide (CID 171034369) is (1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide.
What is the SMILES notation for (1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide?
The canonical SMILES for (1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide is CCC(C)C1NC(=O)CNC(=O)C2CCC(CC2)CNC(=O)CNC(=O)CC(C(N)=O)NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C2NC(=O)C(C(C)CC)NC(=O)C3CCCN3C(=O)C3CCCN3C(=O)C(CC(C)(C)C)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C(CSSC2(C)C)NC1=O.
What is the InChIKey of (1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide?
The InChIKey is DWTZCKFHDROKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H126N20O19S2/c1-12-39(4)56-68(110)89-49-38-116-117-76(10,11)59(70(112)92-58(41(6)14-3)73(115)95-29-17-20-50(95)66(108)85-45(60(77)102)31-53(99)82-34-54(100)81-33-42-23-25-43(26-24-42)61(103)83-35-55(101)90-56)93-69(111)57(40(5)13-2)91-67(109)51-21-16-28-94(51)72(114)52-22-18-30-96(52)71(113)46(32-75(7,8)9)86-64(106)48(37-98)87-62(104)44(19-15-27-80-74(78)79)84-63(105)47(36-97)88-65(49)107/h39-52,56-59,97-98H,12-38H2,1-11H3,(H2,77,102)(H,81,100)(H,82,99)(H,83,103)(H,84,105)(H,85,108)(H,86,106)(H,87,104)(H,88,107)(H,89,110)(H,90,101)(H,91,109)(H,92,112)(H,93,111)(H4,78,79,80).
What are the key properties of (1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide?
(1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide has a molecular weight of 1688.10 g/mol, XLogP of -4.36, 14 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,10S,30S,33R,36S,39S,42S,45S,51S,57S,60S)-4,30,60-tris[(2S)-butan-2-yl]-39-[3-(diaminomethylideneamino)propyl]-45-(2,2-dimethylpropyl)-36,42-bis(hydroxymethyl)-63,63-dimethyl-2,5,11,15,18,25,28,31,34,37,40,43,46,52,58,61-hexadecaoxo-64,65-dithia-3,6,12,16,19,26,29,32,35,38,41,44,47,53,59,62-hexadecazahexacyclo[31.29.4.221,24.06,10.047,51.053,57]octahexacontane-13-carboxamide is sourced from PubChem (CID 171034369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).