3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate

C71H102N17O18S2- — CID 168730059

About 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate

3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate (PubChem CID 168730059) has the molecular formula C71H102N17O18S2- and a molecular weight of 1545.83 g/mol. Its IUPAC name is 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate.

Molecular Properties

• Compound Name: 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate
• PubChem CID: 168730059
• Molecular Formula: C71H102N17O18S2-
• Molecular Weight: 1545.83 g/mol
• Exact Mass: 1544.70
• IUPAC Name: 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate
• SMILES: CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CSCc3cc(cc(c3)OCCCCCCC(=O)NCC(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N2)CSC[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)[O-])NC1=O
• InChI: InChI=1S/C71H103N17O18S2/c1-4-6-16-47-63(98)83-51(32-59(94)95)67(102)87-60(39(3)5-2)69(104)84-50(31-42-33-77-45-17-11-10-15-44(42)45)66(101)81-48(21-23-55(72)89)64(99)80-49(22-24-58(92)93)65(100)85-52(61(73)96)37-107-35-40-28-41-30-43(29-40)106-27-12-8-7-9-20-56(90)78-34-57(91)79-46(18-13-25-76-71(74)75)62(97)86-53(38-108-36-41)70(105)88-26-14-19-54(88)68(103)82-47/h10-11,15,17,28-30,33,39,46-54,60,77H,4-9,12-14,16,18-27,31-32,34-38H2,1-3H3,(H2,72,89)(H2,73,96)(H,78,90)(H,79,91)(H,80,99)(H,81,101)(H,82,103)(H,83,98)(H,84,104)(H,85,100)(H,86,97)(H,87,102)(H,92,93)(H,94,95)(H4,74,75,76)/p-1/t39-,46+,47-,48+,49-,50+,51-,52+,53+,54-,60+/m0/s1
• InChIKey: ZOQGWZAEDJANBK-ANJWKCNOSA-M
• XLogP: -5.50
• TPSA: 568.78 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.83
LogP ≤ 5	-5.50
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

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-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate?

The IUPAC name of 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate (CID 168730059) is 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate.

What is the SMILES notation for 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate?

The canonical SMILES for 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate is CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CSCc3cc(cc(c3)OCCCCCCC(=O)NCC(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)N2)CSC[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)[O-])NC1=O.

What is the InChIKey of 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate?

The InChIKey is ZOQGWZAEDJANBK-ANJWKCNOSA-M. The full InChI is InChI=1S/C71H103N17O18S2/c1-4-6-16-47-63(98)83-51(32-59(94)95)67(102)87-60(39(3)5-2)69(104)84-50(31-42-33-77-45-17-11-10-15-44(42)45)66(101)81-48(21-23-55(72)89)64(99)80-49(22-24-58(92)93)65(100)85-52(61(73)96)37-107-35-40-28-41-30-43(29-40)106-27-12-8-7-9-20-56(90)78-34-57(91)79-46(18-13-25-76-71(74)75)62(97)86-53(38-108-36-41)70(105)88-26-14-19-54(88)68(103)82-47/h10-11,15,17,28-30,33,39,46-54,60,77H,4-9,12-14,16,18-27,31-32,34-38H2,1-3H3,(H2,72,89)(H2,73,96)(H,78,90)(H,79,91)(H,80,99)(H,81,101)(H,82,103)(H,83,98)(H,84,104)(H,85,100)(H,86,97)(H,87,102)(H,92,93)(H,94,95)(H4,74,75,76)/p-1/t39-,46+,47-,48+,49-,50+,51-,52+,53+,54-,60+/m0/s1.

What are the key properties of 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate?

3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate has a molecular weight of 1545.83 g/mol, XLogP of -5.50, 20 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,7S,10S,13S,16S,19S,22S,25S,28R,49S)-22-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-28-carbamoyl-13-(carboxylatomethyl)-49-[3-(diaminomethylideneazaniumyl)propyl]-19-(1H-indol-3-ylmethyl)-2,8,11,14,17,20,23,26,44,47,50-undecaoxo-37-oxa-30,53-dithia-3,9,12,15,18,21,24,27,45,48,51-undecazatetracyclo[32.17.3.132,36.03,7]pentapentaconta-32(55),33,35-trien-25-yl]propanoate is sourced from PubChem (CID 168730059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).