(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

C71H120N20O19S2 — CID 170657921

About (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

(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 (PubChem CID 170657921) has the molecular formula C71H120N20O19S2 and a molecular weight of 1622.00 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 170657921
• Molecular Formula: C71H120N20O19S2
• Molecular Weight: 1622.00 g/mol
• Exact Mass: 1620.85
• IUPAC Name: (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
• SMILES: CCCCN1C(=O)CCCCNC(=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]2NC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)C3CCC(CC3)NC(=O)NC(=O)[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CSS2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O
• InChI: InChI=1S/C71H120N20O19S2/c1-12-16-30-91-49(95)23-17-18-28-75-56(98)43(32-71(8,9)10)80-59(101)44(34-92)81-57(99)42(21-19-29-76-68(73)74)79-58(100)45(35-93)82-64(106)65-87-62(104)50(37(5)13-2)83-48(94)33-77-55(97)40-24-26-41(27-25-40)78-69(109)88-63(105)53(54(72)96)85-60(102)46-22-20-31-90(46)67(108)52(39(7)15-4)84-61(103)47(36-111-112-65)89(11)66(107)51(38(6)14-3)86-70(91)110/h37-47,50-53,65,92-93H,12-36H2,1-11H3,(H2,72,96)(H,75,98)(H,77,97)(H,79,100)(H,80,101)(H,81,99)(H,82,106)(H,83,94)(H,84,103)(H,85,102)(H,86,110)(H,87,104)(H4,73,74,76)(H2,78,88,105,109)/t37-,38-,39-,40?,41?,42-,43-,44-,45-,46-,47-,50-,51-,52-,53+,65-/m0/s1
• InChIKey: LQRNULOTICMUKB-KYVLAYJOSA-N
• XLogP: -3.36
• TPSA: 587.18 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.00
LogP ≤ 5	-3.36
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCN1C(=O)CCCCNC(=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]2NC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC(=O)C3CCC(CC3)NC(=O)NC(=O)[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CSS2)N(C)C(=O)[C@H]([C@@H](C)CC)NC1=O.

What is the InChIKey of (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?

The InChIKey is LQRNULOTICMUKB-KYVLAYJOSA-N. The full InChI is InChI=1S/C71H120N20O19S2/c1-12-16-30-91-49(95)23-17-18-28-75-56(98)43(32-71(8,9)10)80-59(101)44(34-92)81-57(99)42(21-19-29-76-68(73)74)79-58(100)45(35-93)82-64(106)65-87-62(104)50(37(5)13-2)83-48(94)33-77-55(97)40-24-26-41(27-25-40)78-69(109)88-63(105)53(54(72)96)85-60(102)46-22-20-31-90(46)67(108)52(39(7)15-4)84-61(103)47(36-111-112-65)89(11)66(107)51(38(6)14-3)86-70(91)110/h37-47,50-53,65,92-93H,12-36H2,1-11H3,(H2,72,96)(H,75,98)(H,77,97)(H,79,100)(H,80,101)(H,81,99)(H,82,106)(H,83,94)(H,84,103)(H,85,102)(H,86,110)(H,87,104)(H4,73,74,76)(H2,78,88,105,109)/t37-,38-,39-,40?,41?,42-,43-,44-,45-,46-,47-,50-,51-,52-,53+,65-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1622.00 g/mol, XLogP of -3.36, 17 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 170657921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).