[(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-(phenylcarbamothioylamino)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

C67H101F3N16O18S — CID 87506021

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-(phenylcarbamothioylamino)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-(phenylcarbamothioylamino)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 87506021) has the molecular formula C67H101F3N16O18S and a molecular weight of 1507.70 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-(phenylcarbamothioylamino)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-(phenylcarbamothioylamino)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: 87506021
• Molecular Formula: C67H101F3N16O18S
• Molecular Weight: 1507.70 g/mol
• Exact Mass: 1506.72
• 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-(phenylcarbamothioylamino)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)NC(=S)Nc2ccccc2)[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/C67H101F3N16O18S/c1-12-35(10)45-59(97)84-46(36(11)88)58(96)75-29-44(89)82-47(50(90)53(71)91)60(98)80-43(30-87)63(101)103-52(37-20-15-13-16-21-37)49(85-57(95)41(27-32(4)5)78-56(94)42(28-33(6)7)81-66(105)76-38-22-17-14-18-23-38)62(100)86-48(51(34(8)9)104-64(102)67(68,69)70)61(99)79-40(26-31(2)3)55(93)77-39(54(92)83-45)24-19-25-74-65(72)73/h13-18,20-23,31-36,39-43,45-52,87-88,90H,12,19,24-30H2,1-11H3,(H2,71,91)(H,75,96)(H,77,93)(H,78,94)(H,79,99)(H,80,98)(H,82,89)(H,83,92)(H,84,97)(H,85,95)(H,86,100)(H4,72,73,74)(H2,76,81,105)/t35-,36-,39+,40-,41-,42+,43-,45-,46-,47-,48-,49-,50-,51+,52+/m0/s1
• InChIKey: WUFULPUMAAPAFA-SFEAOANOSA-N
• XLogP: -2.29
• TPSA: 535.84 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1507.70
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	18
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'}, {'alert_name': 'Thiocarbonyl_group', '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-(phenylcarbamothioylamino)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-(phenylcarbamothioylamino)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 87506021) 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-(phenylcarbamothioylamino)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-(phenylcarbamothioylamino)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-(phenylcarbamothioylamino)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)NC(=S)Nc2ccccc2)[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-(phenylcarbamothioylamino)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 WUFULPUMAAPAFA-SFEAOANOSA-N. The full InChI is InChI=1S/C67H101F3N16O18S/c1-12-35(10)45-59(97)84-46(36(11)88)58(96)75-29-44(89)82-47(50(90)53(71)91)60(98)80-43(30-87)63(101)103-52(37-20-15-13-16-21-37)49(85-57(95)41(27-32(4)5)78-56(94)42(28-33(6)7)81-66(105)76-38-22-17-14-18-23-38)62(100)86-48(51(34(8)9)104-64(102)67(68,69)70)61(99)79-40(26-31(2)3)55(93)77-39(54(92)83-45)24-19-25-74-65(72)73/h13-18,20-23,31-36,39-43,45-52,87-88,90H,12,19,24-30H2,1-11H3,(H2,71,91)(H,75,96)(H,77,93)(H,78,94)(H,79,99)(H,80,98)(H,82,89)(H,83,92)(H,84,97)(H,85,95)(H,86,100)(H4,72,73,74)(H2,76,81,105)/t35-,36-,39+,40-,41-,42+,43-,45-,46-,47-,48-,49-,50-,51+,52+/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-(phenylcarbamothioylamino)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-(phenylcarbamothioylamino)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 1507.70 g/mol, XLogP of -2.29, 26 rotatable bonds, 18 hydrogen bond donors, and 20 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-(phenylcarbamothioylamino)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 87506021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).