(2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)

C68H111F6N15O21 — CID 160890173

About (2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)

(2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 160890173) has the molecular formula C68H111F6N15O21 and a molecular weight of 1588.71 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160890173
• Molecular Formula: C68H111F6N15O21
• Molecular Weight: 1588.71 g/mol
• Exact Mass: 1587.80
• IUPAC Name: (2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC[C@H](C)C1NC(=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](CC(C)C)NC(C)C(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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C64H109N15O17.2C2HF3O2/c1-16-34(10)44-58(91)77-45(35(11)81)57(90)69-28-43(82)75-47(50(84)52(65)85)60(93)74-42(29-80)62(95)96-51(37-21-18-17-19-22-37)48(79-56(89)41(27-32(6)7)72-54(87)39(25-30(2)3)70-36(12)64(13,14)15)61(94)78-46(49(83)33(8)9)59(92)73-40(26-31(4)5)55(88)71-38(53(86)76-44)23-20-24-68-63(66)67;2*3-2(4,5)1(6)7/h17-19,21-22,30-36,38-42,44-51,70,80-81,83-84H,16,20,23-29H2,1-15H3,(H2,65,85)(H,69,90)(H,71,88)(H,72,87)(H,73,92)(H,74,93)(H,75,82)(H,76,86)(H,77,91)(H,78,94)(H,79,89)(H4,66,67,68);2*(H,6,7)/t34-,35-,36?,38+,39+,40-,41-,42-,44?,45-,46-,47-,48-,49+,50-,51+;;/m0../s1
• InChIKey: DLFGYVVGTSSKSN-RMOBBOCESA-N
• XLogP: -2.10
• TPSA: 592.34 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.71
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

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 (2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) (CID 160890173) is (2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) is CC[C@H](C)C1NC(=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](CC(C)C)NC(C)C(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.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DLFGYVVGTSSKSN-RMOBBOCESA-N. The full InChI is InChI=1S/C64H109N15O17.2C2HF3O2/c1-16-34(10)44-58(91)77-45(35(11)81)57(90)69-28-43(82)75-47(50(84)52(65)85)60(93)74-42(29-80)62(95)96-51(37-21-18-17-19-22-37)48(79-56(89)41(27-32(6)7)72-54(87)39(25-30(2)3)70-36(12)64(13,14)15)61(94)78-46(49(83)33(8)9)59(92)73-40(26-31(4)5)55(88)71-38(53(86)76-44)23-20-24-68-63(66)67;2*3-2(4,5)1(6)7/h17-19,21-22,30-36,38-42,44-51,70,80-81,83-84H,16,20,23-29H2,1-15H3,(H2,65,85)(H,69,90)(H,71,88)(H,72,87)(H,73,92)(H,74,93)(H,75,82)(H,76,86)(H,77,91)(H,78,94)(H,79,89)(H4,66,67,68);2*(H,6,7)/t34-,35-,36?,38+,39+,40-,41-,42-,44?,45-,46-,47-,48-,49+,50-,51+;;/m0../s1.

What are the key properties of (2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

(2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1588.71 g/mol, XLogP of -2.10, 25 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(3S,6S,12S,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)-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-27-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-(3,3-dimethylbutan-2-ylamino)-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160890173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).