[(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate

C66H106F3N15O20 — CID 87769439

About [(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate

[(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate (PubChem CID 87769439) has the molecular formula C66H106F3N15O20 and a molecular weight of 1486.65 g/mol. Its IUPAC name is [(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate
• PubChem CID: 87769439
• Molecular Formula: C66H106F3N15O20
• Molecular Weight: 1486.65 g/mol
• Exact Mass: 1485.77
• IUPAC Name: [(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate
• 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](OC(=O)C(F)(F)F)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O
• InChI: InChI=1S/C66H106F3N15O20/c1-16-34(10)43-57(95)81-44(35(11)86)56(94)74-28-42(87)79-45(48(88)51(70)89)58(96)78-40(29-85)61(99)102-50(36-21-18-17-19-22-36)47(82-54(92)39(26-31(4)5)76-55(93)41(27-32(6)7)84(15)64(101)104-65(12,13)14)60(98)83-46(49(33(8)9)103-62(100)66(67,68)69)59(97)77-38(25-30(2)3)53(91)75-37(52(90)80-43)23-20-24-73-63(71)72/h17-19,21-22,30-35,37-41,43-50,85-86,88H,16,20,23-29H2,1-15H3,(H2,70,89)(H,74,94)(H,75,91)(H,76,93)(H,77,97)(H,78,96)(H,79,87)(H,80,90)(H,81,95)(H,82,92)(H,83,98)(H4,71,72,73)/t34-,35-,37+,38-,39-,40-,41+,43-,44-,45-,46-,47-,48-,49+,50+/m0/s1
• InChIKey: NSSYLEONCGKGCA-QACAFDPSSA-N
• XLogP: -2.41
• TPSA: 541.32 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1486.65
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

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 [(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate (CID 87769439) is [(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate 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](OC(=O)C(F)(F)F)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)OC(C)(C)C)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O.

What is the InChIKey of [(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate?

The InChIKey is NSSYLEONCGKGCA-QACAFDPSSA-N. The full InChI is InChI=1S/C66H106F3N15O20/c1-16-34(10)43-57(95)81-44(35(11)86)56(94)74-28-42(87)79-45(48(88)51(70)89)58(96)78-40(29-85)61(99)102-50(36-21-18-17-19-22-36)47(82-54(92)39(26-31(4)5)76-55(93)41(27-32(6)7)84(15)64(101)104-65(12,13)14)60(98)83-46(49(33(8)9)103-62(100)66(67,68)69)59(97)77-38(25-30(2)3)53(91)75-37(52(90)80-43)23-20-24-73-63(71)72/h17-19,21-22,30-35,37-41,43-50,85-86,88H,16,20,23-29H2,1-15H3,(H2,70,89)(H,74,94)(H,75,91)(H,76,93)(H,77,97)(H,78,96)(H,79,87)(H,80,90)(H,81,95)(H,82,92)(H,83,98)(H4,71,72,73)/t34-,35-,37+,38-,39-,40-,41+,43-,44-,45-,46-,47-,48-,49+,50+/m0/s1.

What are the key properties of [(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate?

[(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate has a molecular weight of 1486.65 g/mol, XLogP of -2.41, 25 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-15-[(2S)-butan-2-yl]-18-[3-(diaminomethylideneamino)propyl]-12-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-27-[[(2S)-4-methyl-2-[[(2R)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-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-24-yl]-2-methylpropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87769439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).