(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid

C67H104N20O18S2 — CID 122192783

IUPAC(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2
InChIInChI=1S/C67H104N20O18S2/c1-6-34(3)50-60(99)81-43-32-106-107-33-44(80-53(92)38(18-11-23-72-66(68)69)75-49(91)30-74-48(90)29-41(65(104)105)78-58(97)45-20-13-25-85(45)62(101)40(77-56(43)95)28-37-16-9-8-10-17-37)57(96)84-52(36(5)89)61(100)76-39(19-12-24-73-67(70)71)54(93)79-42(31-88)55(94)83-51(35(4)7-2)64(103)87-27-15-22-47(87)63(102)86-26-14-21-46(86)59(98)82-50/h8-10,16-17,34-36,38-47,50-52,88-89H,6-7,11-15,18-33H2,1-5H3,(H,74,90)(H,75,91)(H,76,100)(H,77,95)(H,78,97)(H,79,93)(H,80,92)(H,81,99)(H,82,98)(H,83,94)(H,84,96)(H,104,105)(H4,68,69,72)(H4,70,71,73)/t34-,35-,36+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-,51-,52-/m0/s1
InChIKeyKWSMBEJYQLCPRA-MFPJKNJCSA-N
MW1541.82 g/mol
LogP-6.38
Rot. Bonds17

About (1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid

(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid (PubChem CID 122192783) has the molecular formula C67H104N20O18S2 and a molecular weight of 1541.82 g/mol. Its IUPAC name is (1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid
PubChem CID122192783
Molecular FormulaC67H104N20O18S2
Molecular Weight1541.82 g/mol
Exact Mass1540.73
IUPAC Name(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2
InChIInChI=1S/C67H104N20O18S2/c1-6-34(3)50-60(99)81-43-32-106-107-33-44(80-53(92)38(18-11-23-72-66(68)69)75-49(91)30-74-48(90)29-41(65(104)105)78-58(97)45-20-13-25-85(45)62(101)40(77-56(43)95)28-37-16-9-8-10-17-37)57(96)84-52(36(5)89)61(100)76-39(19-12-24-73-67(70)71)54(93)79-42(31-88)55(94)83-51(35(4)7-2)64(103)87-27-15-22-47(87)63(102)86-26-14-21-46(86)59(98)82-50/h8-10,16-17,34-36,38-47,50-52,88-89H,6-7,11-15,18-33H2,1-5H3,(H,74,90)(H,75,91)(H,76,100)(H,77,95)(H,78,97)(H,79,93)(H,80,92)(H,81,99)(H,82,98)(H,83,94)(H,84,96)(H,104,105)(H4,68,69,72)(H4,70,71,73)/t34-,35-,36+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-,51-,52-/m0/s1
InChIKeyKWSMBEJYQLCPRA-MFPJKNJCSA-N
XLogP-6.38
TPSA587.59 Ų
H-Bond Donors18
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001541.82
LogP ≤ 5-6.38
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1021

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 (1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid?
The IUPAC name of (1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid (CID 122192783) is (1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid.
What is the SMILES notation for (1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid?
The canonical SMILES for (1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2.
What is the InChIKey of (1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid?
The InChIKey is KWSMBEJYQLCPRA-MFPJKNJCSA-N. The full InChI is InChI=1S/C67H104N20O18S2/c1-6-34(3)50-60(99)81-43-32-106-107-33-44(80-53(92)38(18-11-23-72-66(68)69)75-49(91)30-74-48(90)29-41(65(104)105)78-58(97)45-20-13-25-85(45)62(101)40(77-56(43)95)28-37-16-9-8-10-17-37)57(96)84-52(36(5)89)61(100)76-39(19-12-24-73-67(70)71)54(93)79-42(31-88)55(94)83-51(35(4)7-2)64(103)87-27-15-22-47(87)63(102)86-26-14-21-46(86)59(98)82-50/h8-10,16-17,34-36,38-47,50-52,88-89H,6-7,11-15,18-33H2,1-5H3,(H,74,90)(H,75,91)(H,76,100)(H,77,95)(H,78,97)(H,79,93)(H,80,92)(H,81,99)(H,82,98)(H,83,94)(H,84,96)(H,104,105)(H4,68,69,72)(H4,70,71,73)/t34-,35-,36+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-,51-,52-/m0/s1.
What are the key properties of (1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid?
(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid has a molecular weight of 1541.82 g/mol, XLogP of -6.38, 17 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,41S,44S,50S)-50-benzyl-4,19-bis[(2S)-butan-2-yl]-25,34-bis[3-(diaminomethylideneamino)propyl]-28-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-3,6,12,18,21,24,27,30,33,36,39,43,49,52-tetradecaoxo-54,55-dithia-2,5,11,17,20,23,26,29,32,35,38,42,48,51-tetradecazapentacyclo[29.21.4.07,11.013,17.044,48]hexapentacontane-41-carboxylic acid is sourced from PubChem (CID 122192783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).