tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;2,2,2-trifluoroacetic acid

C67H108F3N15O21 — CID 158330110

About tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;2,2,2-trifluoroacetic acid

tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 158330110) has the molecular formula C67H108F3N15O21 and a molecular weight of 1516.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 158330110
• Molecular Formula: C67H108F3N15O21
• Molecular Weight: 1516.68 g/mol
• Exact Mass: 1515.78
• IUPAC Name: tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;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)C)NC(=O)C2(NC(=O)OC(C)(C)C)CCCCC2)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)C([C@H](C)O)NC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C65H107N15O19.C2HF3O2/c1-14-34(6)42-55(91)77-43(35(7)82)54(90)70-30-41(83)75-45(48(85)50(66)86)57(93)73-40(31-81)59(95)98-49(36-22-17-15-18-23-36)46(79-53(89)39(29-63(8,9)10)74-60(96)65(25-19-16-20-26-65)80-62(97)99-64(11,12)13)58(94)78-44(47(84)33(4)5)56(92)72-38(28-32(2)3)52(88)71-37(51(87)76-42)24-21-27-69-61(67)68;3-2(4,5)1(6)7/h15,17-18,22-23,32-35,37-40,42-49,81-82,84-85H,14,16,19-21,24-31H2,1-13H3,(H2,66,86)(H,70,90)(H,71,88)(H,72,92)(H,73,93)(H,74,96)(H,75,83)(H,76,87)(H,77,91)(H,78,94)(H,79,89)(H,80,97)(H4,67,68,69);(H,6,7)/t34-,35-,37+,38-,39-,40-,42?,43?,44-,45-,46-,47+,48-,49+;/m0./s1
• InChIKey: IVMMROGRVMWHKL-VGBHENFASA-N
• XLogP: -2.56
• TPSA: 581.34 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.68
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	19
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 tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;2,2,2-trifluoroacetic acid (CID 158330110) is tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;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)C)NC(=O)C2(NC(=O)OC(C)(C)C)CCCCC2)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)C([C@H](C)O)NC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is IVMMROGRVMWHKL-VGBHENFASA-N. The full InChI is InChI=1S/C65H107N15O19.C2HF3O2/c1-14-34(6)42-55(91)77-43(35(7)82)54(90)70-30-41(83)75-45(48(85)50(66)86)57(93)73-40(31-81)59(95)98-49(36-22-17-15-18-23-36)46(79-53(89)39(29-63(8,9)10)74-60(96)65(25-19-16-20-26-65)80-62(97)99-64(11,12)13)58(94)78-44(47(84)33(4)5)56(92)72-38(28-32(2)3)52(88)71-37(51(87)76-42)24-21-27-69-61(67)68;3-2(4,5)1(6)7/h15,17-18,22-23,32-35,37-40,42-49,81-82,84-85H,14,16,19-21,24-31H2,1-13H3,(H2,66,86)(H,70,90)(H,71,88)(H,72,92)(H,73,93)(H,74,96)(H,75,83)(H,76,87)(H,77,91)(H,78,94)(H,79,89)(H,80,97)(H4,67,68,69);(H,6,7)/t34-,35-,37+,38-,39-,40-,42?,43?,44-,45-,46-,47+,48-,49+;/m0./s1.

What are the key properties of tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;2,2,2-trifluoroacetic acid?

tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 1516.68 g/mol, XLogP of -2.56, 21 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[(2S)-1-[[(3S,6S,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]-4,4-dimethyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158330110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).