[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid)

C78H111F6N15O25 — CID 160644324

About [(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid)

[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 160644324) has the molecular formula C78H111F6N15O25 and a molecular weight of 1772.81 g/mol. Its IUPAC name is [(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160644324
• Molecular Formula: C78H111F6N15O25
• Molecular Weight: 1772.81 g/mol
• Exact Mass: 1771.78
• IUPAC Name: [(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CC(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](COC(=O)c2cccc(OC)c2)NC(=O)[C@H]([C@H](OC(=O)c2cccc(OC)c2)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C74H109N15O21.2C2HF3O2/c1-14-40(10)53-67(99)87-54(41(11)90)66(98)80-34-52(91)85-57(60(61(76)93)110-72(104)44-24-19-26-46(33-44)107-13)69(101)84-51(35-108-71(103)43-23-18-25-45(32-43)106-12)73(105)109-59(42-21-16-15-17-22-42)56(89-65(97)50(31-38(6)7)82-62(94)47(75)29-36(2)3)70(102)88-55(58(92)39(8)9)68(100)83-49(30-37(4)5)64(96)81-48(63(95)86-53)27-20-28-79-74(77)78;2*3-2(4,5)1(6)7/h15-19,21-26,32-33,36-41,47-51,53-60,90,92H,14,20,27-31,34-35,75H2,1-13H3,(H2,76,93)(H,80,98)(H,81,96)(H,82,94)(H,83,100)(H,84,101)(H,85,91)(H,86,95)(H,87,99)(H,88,102)(H,89,97)(H4,77,78,79);2*(H,6,7)/t40-,41-,47+,48+,49-,50-,51-,53-,54-,55-,56-,57-,58+,59+,60-;;/m0../s1
• InChIKey: FDHJLNCBQFZRLZ-XXKRDKESSA-N
• XLogP: -0.42
• TPSA: 636.93 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1772.81
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid) (CID 160644324) is [(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid) is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CC(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](COC(=O)c2cccc(OC)c2)NC(=O)[C@H]([C@H](OC(=O)c2cccc(OC)c2)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FDHJLNCBQFZRLZ-XXKRDKESSA-N. The full InChI is InChI=1S/C74H109N15O21.2C2HF3O2/c1-14-40(10)53-67(99)87-54(41(11)90)66(98)80-34-52(91)85-57(60(61(76)93)110-72(104)44-24-19-26-46(33-44)107-13)69(101)84-51(35-108-71(103)43-23-18-25-45(32-43)106-12)73(105)109-59(42-21-16-15-17-22-42)56(89-65(97)50(31-38(6)7)82-62(94)47(75)29-36(2)3)70(102)88-55(58(92)39(8)9)68(100)83-49(30-37(4)5)64(96)81-48(63(95)86-53)27-20-28-79-74(77)78;2*3-2(4,5)1(6)7/h15-19,21-26,32-33,36-41,47-51,53-60,90,92H,14,20,27-31,34-35,75H2,1-13H3,(H2,76,93)(H,80,98)(H,81,96)(H,82,94)(H,83,100)(H,84,101)(H,85,91)(H,86,95)(H,87,99)(H,88,102)(H,89,97)(H4,77,78,79);2*(H,6,7)/t40-,41-,47+,48+,49-,50-,51-,53-,54-,55-,56-,57-,58+,59+,60-;;/m0../s1.

What are the key properties of [(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid)?

[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1772.81 g/mol, XLogP of -0.42, 29 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-(3-methoxybenzoyl)oxy-2-oxoethyl]-27-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-24-[(1R)-1-hydroxy-2-methylpropyl]-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-28-phenyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-3-yl]methyl 3-methoxybenzoate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160644324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).