(13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide

C109H166N14O27S2 — CID 163667584

About (13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide

(13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide (PubChem CID 163667584) has the molecular formula C109H166N14O27S2 and a molecular weight of 2168.73 g/mol. Its IUPAC name is (13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide.

Molecular Properties

• Compound Name: (13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
• PubChem CID: 163667584
• Molecular Formula: C109H166N14O27S2
• Molecular Weight: 2168.73 g/mol
• Exact Mass: 2167.15
• IUPAC Name: (13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
• SMILES: C=C1[C@@H]2C[C@H]3O[C@@H](C[C@@H](O)CNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(C)C)NC(=O)C4CSSCCC(=O)NC(Cc5ccc(O)cc5)C(=O)NC(CCCCNC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc5ccc6ccccc6c5)C(=O)NCC(=O)N4)[C@@H](OC)[C@@H]3CC(=O)C[C@@H]3CC[C@H]4O[C@H]5[C@@H]6O[C@H]7C[C@@](CC[C@@H]8CC(=C)[C@@H](CC[C@H](C[C@@H]1C)O2)O8)(O[C@@H]6[C@@H]4O3)O[C@@H]57
• InChI: InChI=1S/C109H166N14O27S2/c1-65(2)112-35-13-11-18-81(120-107(135)86-64-152-151-51-33-94(128)118-85(55-70-22-25-74(124)26-23-70)106(134)122-82(19-12-14-36-113-66(3)4)104(132)121-83(20-15-37-115-108(110)111)105(133)123-84(103(131)117-63-95(129)119-86)56-71-21-24-72-16-9-10-17-73(72)54-71)102(130)114-38-40-138-42-44-140-46-48-142-50-49-141-47-45-139-43-41-137-39-32-93(127)116-62-76(126)59-91-96(136-8)80-58-75(125)57-78-28-30-88-97(145-78)101-100-99(147-88)98-92(148-100)61-109(149-98,150-101)34-31-79-53-68(6)87(143-79)29-27-77-52-67(5)69(7)89(144-77)60-90(80)146-91/h9-10,16-17,21-26,54,65-67,76-92,96-101,112-113,124,126H,6-7,11-15,18-20,27-53,55-64H2,1-5,8H3,(H,114,130)(H,116,127)(H,117,131)(H,118,128)(H,119,129)(H,120,135)(H,121,132)(H,122,134)(H,123,133)(H4,110,111,115)/t67-,76+,77+,78-,79+,80+,81?,82?,83+,84?,85?,86?,87+,88+,89-,90+,91-,92-,96-,97+,98+,99+,100-,101+,109+/m0/s1
• InChIKey: IVNGLWMCBRUWLX-DGEGJBISSA-N
• XLogP: 4.75
• TPSA: 546.34 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 49
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2168.73
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The IUPAC name of (13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide (CID 163667584) is (13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide.

What is the SMILES notation for (13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The canonical SMILES for (13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide is C=C1[C@@H]2C[C@H]3O[C@@H](C[C@@H](O)CNC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(C)C)NC(=O)C4CSSCCC(=O)NC(Cc5ccc(O)cc5)C(=O)NC(CCCCNC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc5ccc6ccccc6c5)C(=O)NCC(=O)N4)[C@@H](OC)[C@@H]3CC(=O)C[C@@H]3CC[C@H]4O[C@H]5[C@@H]6O[C@H]7C[C@@](CC[C@@H]8CC(=C)[C@@H](CC[C@H](C[C@@H]1C)O2)O8)(O[C@@H]6[C@@H]4O3)O[C@@H]57.

What is the InChIKey of (13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The InChIKey is IVNGLWMCBRUWLX-DGEGJBISSA-N. The full InChI is InChI=1S/C109H166N14O27S2/c1-65(2)112-35-13-11-18-81(120-107(135)86-64-152-151-51-33-94(128)118-85(55-70-22-25-74(124)26-23-70)106(134)122-82(19-12-14-36-113-66(3)4)104(132)121-83(20-15-37-115-108(110)111)105(133)123-84(103(131)117-63-95(129)119-86)56-71-21-24-72-16-9-10-17-73(72)54-71)102(130)114-38-40-138-42-44-140-46-48-142-50-49-141-47-45-139-43-41-137-39-32-93(127)116-62-76(126)59-91-96(136-8)80-58-75(125)57-78-28-30-88-97(145-78)101-100-99(147-88)98-92(148-100)61-109(149-98,150-101)34-31-79-53-68(6)87(143-79)29-27-77-52-67(5)69(7)89(144-77)60-90(80)146-91/h9-10,16-17,21-26,54,65-67,76-92,96-101,112-113,124,126H,6-7,11-15,18-20,27-53,55-64H2,1-5,8H3,(H,114,130)(H,116,127)(H,117,131)(H,118,128)(H,119,129)(H,120,135)(H,121,132)(H,122,134)(H,123,133)(H4,110,111,115)/t67-,76+,77+,78-,79+,80+,81?,82?,83+,84?,85?,86?,87+,88+,89-,90+,91-,92-,96-,97+,98+,99+,100-,101+,109+/m0/s1.

What are the key properties of (13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

(13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide has a molecular weight of 2168.73 g/mol, XLogP of 4.75, 49 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-13-[3-(diaminomethylideneamino)propyl]-N-[1-[2-[2-[2-[2-[2-[2-[3-[[(2R)-2-hydroxy-3-[(1R,3R,6R,9R,12R,14S,16S,18R,20S,21S,22R,26S,29R,31S,32R,33S,35S,36R)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide is sourced from PubChem (CID 163667584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).