3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium

C65H87N18O15S2+ — CID 168730150

About 3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium

3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium (PubChem CID 168730150) has the molecular formula C65H87N18O15S2+ and a molecular weight of 1424.66 g/mol. Its IUPAC name is 3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: 3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium
• PubChem CID: 168730150
• Molecular Formula: C65H87N18O15S2+
• Molecular Weight: 1424.66 g/mol
• Exact Mass: 1423.60
• IUPAC Name: 3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium
• SMILES: NC(=O)CC[C@@H]1NC(=O)/C=N/OCCCCCCOc2cc3cc(c2)CSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NC[C@H](CCC[NH+]=C(N)N)C(=O)N[C@H](CO)C(=O)N[C@H](C(N)=O)CSC3
• InChI: InChI=1S/C65H86N18O15S2/c66-54(86)16-15-47-60(92)83-53-35-100-33-39-20-38(21-44(22-39)97-18-5-1-2-6-19-98-76-30-56(88)77-47)32-99-34-52(57(67)89)82-63(95)51(31-84)81-58(90)40(8-7-17-71-65(68)69)26-73-55(87)29-74-59(91)48(23-37-11-13-43(85)14-12-37)78-61(93)49(24-41-27-72-46-10-4-3-9-45(41)46)79-62(94)50(80-64(53)96)25-42-28-70-36-75-42/h3-4,9-14,20-22,27-28,30,36,40,47-53,72,84-85H,1-2,5-8,15-19,23-26,29,31-35H2,(H2,66,86)(H2,67,89)(H,70,75)(H,73,87)(H,74,91)(H,77,88)(H,78,93)(H,79,94)(H,80,96)(H,81,90)(H,82,95)(H,83,92)(H4,68,69,71)/p+1/b76-30+/t40-,47-,48-,49-,50-,51+,52-,53-/m0/s1
• InChIKey: VYMVZXQDMHLUQG-UMTRKMNRSA-O
• XLogP: -4.12
• TPSA: 529.84 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.66
LogP ≤ 5	-4.12
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium?

The IUPAC name of 3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium (CID 168730150) is 3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium.

What is the SMILES notation for 3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium?

The canonical SMILES for 3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium is NC(=O)CC[C@@H]1NC(=O)/C=N/OCCCCCCOc2cc3cc(c2)CSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NC[C@H](CCC[NH+]=C(N)N)C(=O)N[C@H](CO)C(=O)N[C@H](C(N)=O)CSC3.

What is the InChIKey of 3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium?

The InChIKey is VYMVZXQDMHLUQG-UMTRKMNRSA-O. The full InChI is InChI=1S/C65H86N18O15S2/c66-54(86)16-15-47-60(92)83-53-35-100-33-39-20-38(21-44(22-39)97-18-5-1-2-6-19-98-76-30-56(88)77-47)32-99-34-52(57(67)89)82-63(95)51(31-84)81-58(90)40(8-7-17-71-65(68)69)26-73-55(87)29-74-59(91)48(23-37-11-13-43(85)14-12-37)78-61(93)49(24-41-27-72-46-10-4-3-9-45(41)46)79-62(94)50(80-64(53)96)25-42-28-70-36-75-42/h3-4,9-14,20-22,27-28,30,36,40,47-53,72,84-85H,1-2,5-8,15-19,23-26,29,31-35H2,(H2,66,86)(H2,67,89)(H,70,75)(H,73,87)(H,74,91)(H,77,88)(H,78,93)(H,79,94)(H,80,96)(H,81,90)(H,82,95)(H,83,92)(H4,68,69,71)/p+1/b76-30+/t40-,47-,48-,49-,50-,51+,52-,53-/m0/s1.

What are the key properties of 3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium?

3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium has a molecular weight of 1424.66 g/mol, XLogP of -4.12, 15 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R,10R,13S,20S,23S,26S,29R,32S,35E)-32-(3-amino-3-oxopropyl)-7-carbamoyl-10-(hydroxymethyl)-20-[(4-hydroxyphenyl)methyl]-26-(1H-imidazol-5-ylmethyl)-23-(1H-indol-3-ylmethyl)-9,12,16,19,22,25,28,31,34-nonaoxo-37,44-dioxa-5,48-dithia-8,11,15,18,21,24,27,30,33,36-decazatricyclo[27.17.3.13,45]pentaconta-1,3(50),35,45-tetraen-13-yl]propyl-(diaminomethylidene)azanium is sourced from PubChem (CID 168730150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).