(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

C72H122N20O18S2 — CID 171034368

About (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

(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 (PubChem CID 171034368) has the molecular formula C72H122N20O18S2 and a molecular weight of 1620.02 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 171034368
• Molecular Formula: C72H122N20O18S2
• Molecular Weight: 1620.02 g/mol
• Exact Mass: 1618.87
• IUPAC Name: (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
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC2(C)C)NC1=O
• InChI: InChI=1S/C72H122N20O18S2/c1-13-36(4)51-64(105)85-46-35-111-112-72(11,12)54(66(107)88-53(38(6)15-3)69(110)91-29-19-23-47(91)62(103)81-42(55(74)96)31-50(95)77-26-16-21-40(73)57(98)79-39(7)56(97)86-51)89-65(106)52(37(5)14-2)87-63(104)48-24-18-28-90(48)68(109)49-25-20-30-92(49)67(108)43(32-71(8,9)10)82-60(101)45(34-94)83-58(99)41(22-17-27-78-70(75)76)80-59(100)44(33-93)84-61(46)102/h36-49,51-54,93-94H,13-35,73H2,1-12H3,(H2,74,96)(H,77,95)(H,79,98)(H,80,100)(H,81,103)(H,82,101)(H,83,99)(H,84,102)(H,85,105)(H,86,97)(H,87,104)(H,88,107)(H,89,106)(H4,75,76,78)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,51-,52-,53-,54+/m0/s1
• InChIKey: TVFKZXKUBIQDST-FKRCIKBZSA-N
• XLogP: -4.79
• TPSA: 584.10 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1620.02
LogP ≤ 5	-4.79
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC2(C)C)NC1=O.

What is the InChIKey of (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?

The InChIKey is TVFKZXKUBIQDST-FKRCIKBZSA-N. The full InChI is InChI=1S/C72H122N20O18S2/c1-13-36(4)51-64(105)85-46-35-111-112-72(11,12)54(66(107)88-53(38(6)15-3)69(110)91-29-19-23-47(91)62(103)81-42(55(74)96)31-50(95)77-26-16-21-40(73)57(98)79-39(7)56(97)86-51)89-65(106)52(37(5)14-2)87-63(104)48-24-18-28-90(48)68(109)49-25-20-30-92(49)67(108)43(32-71(8,9)10)82-60(101)45(34-94)83-58(99)41(22-17-27-78-70(75)76)80-59(100)44(33-93)84-61(46)102/h36-49,51-54,93-94H,13-35,73H2,1-12H3,(H2,74,96)(H,77,95)(H,79,98)(H,80,100)(H,81,103)(H,82,101)(H,83,99)(H,84,102)(H,85,105)(H,86,97)(H,87,104)(H,88,107)(H,89,106)(H4,75,76,78)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,51-,52-,53-,54+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1620.02 g/mol, XLogP of -4.79, 14 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 171034368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).