3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium

C66H89N18O14S2+ — CID 168730154

About 3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium

3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium (PubChem CID 168730154) has the molecular formula C66H89N18O14S2+ and a molecular weight of 1422.68 g/mol. Its IUPAC name is 3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: 3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium
• PubChem CID: 168730154
• Molecular Formula: C66H89N18O14S2+
• Molecular Weight: 1422.68 g/mol
• Exact Mass: 1421.62
• IUPAC Name: 3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](CC(N)=O)C(=O)N2)CSC[C@@H](C(N)=O)NC1=O
• InChI: InChI=1S/C66H88N18O14S2/c1-3-37(2)57-65(96)82-52(58(68)89)34-99-32-39-21-40-23-44(22-39)97-19-8-4-5-9-20-98-76-31-56(88)78-51(27-54(67)86)63(94)83-53(35-100-33-40)64(95)81-50(26-42-29-71-36-75-42)62(93)80-49(25-41-28-73-46-12-7-6-11-45(41)46)61(92)79-48(24-38-14-16-43(85)17-15-38)59(90)74-30-55(87)77-47(60(91)84-57)13-10-18-72-66(69)70/h6-7,11-12,14-17,21-23,28-29,31,36-37,47-53,57,73,85H,3-5,8-10,13,18-20,24-27,30,32-35H2,1-2H3,(H2,67,86)(H2,68,89)(H,71,75)(H,74,90)(H,77,87)(H,78,88)(H,79,92)(H,80,93)(H,81,95)(H,82,96)(H,83,94)(H,84,91)(H4,69,70,72)/p+1/b76-31+/t37-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1
• InChIKey: YCKNWABYIVHSRD-YMFVIRFQSA-O
• XLogP: -2.70
• TPSA: 509.61 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.68
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

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,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium?

The IUPAC name of 3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium (CID 168730154) is 3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium.

What is the SMILES notation for 3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium?

The canonical SMILES for 3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium is CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](CC(N)=O)C(=O)N2)CSC[C@@H](C(N)=O)NC1=O.

What is the InChIKey of 3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium?

The InChIKey is YCKNWABYIVHSRD-YMFVIRFQSA-O. The full InChI is InChI=1S/C66H88N18O14S2/c1-3-37(2)57-65(96)82-52(58(68)89)34-99-32-39-21-40-23-44(22-39)97-19-8-4-5-9-20-98-76-31-56(88)78-51(27-54(67)86)63(94)83-53(35-100-33-40)64(95)81-50(26-42-29-71-36-75-42)62(93)80-49(25-41-28-73-46-12-7-6-11-45(41)46)61(92)79-48(24-38-14-16-43(85)17-15-38)59(90)74-30-55(87)77-47(60(91)84-57)13-10-18-72-66(69)70/h6-7,11-12,14-17,21-23,28-29,31,36-37,47-53,57,73,85H,3-5,8-10,13,18-20,24-27,30,32-35H2,1-2H3,(H2,67,86)(H2,68,89)(H,71,75)(H,74,90)(H,77,87)(H,78,88)(H,79,92)(H,80,93)(H,81,95)(H,82,96)(H,83,94)(H,84,91)(H4,69,70,72)/p+1/b76-31+/t37-,47-,48-,49-,50-,51-,52-,53-,57-/m0/s1.

What are the key properties of 3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium?

3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium has a molecular weight of 1422.68 g/mol, XLogP of -2.70, 15 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R,10S,13S,19S,22S,25S,28R,31S,34E)-31-(2-amino-2-oxoethyl)-10-[(2S)-butan-2-yl]-7-carbamoyl-19-[(4-hydroxyphenyl)methyl]-25-(1H-imidazol-5-ylmethyl)-22-(1H-indol-3-ylmethyl)-9,12,15,18,21,24,27,30,33-nonaoxo-36,43-dioxa-5,47-dithia-8,11,14,17,20,23,26,29,32,35-decazatricyclo[26.17.3.13,44]nonatetraconta-1,3(49),34,44-tetraen-13-yl]propyl-(diaminomethylidene)azanium is sourced from PubChem (CID 168730154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).