benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C75H110F3N15O21 — CID 158498187

IUPACbenzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC[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](CC(C)C)NC(=O)OCc2ccccc2)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(=O)NCc2ccccc2)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C73H109N15O19.C2HF3O2/c1-12-42(10)53-66(99)86-54(43(11)90)65(98)78-35-52(91)84-56(59(93)70(103)77-34-44-23-16-13-17-24-44)68(101)82-51(36-89)71(104)107-60(46-27-20-15-21-28-46)57(88-64(97)49(32-39(4)5)80-63(96)50(33-40(6)7)83-73(105)106-37-45-25-18-14-19-26-45)69(102)87-55(58(92)41(8)9)67(100)81-48(31-38(2)3)62(95)79-47(61(94)85-53)29-22-30-76-72(74)75;3-2(4,5)1(6)7/h13-21,23-28,38-43,47-51,53-60,89-90,92-93H,12,22,29-37H2,1-11H3,(H,77,103)(H,78,98)(H,79,95)(H,80,96)(H,81,100)(H,82,101)(H,83,105)(H,84,91)(H,85,94)(H,86,99)(H,87,102)(H,88,97)(H4,74,75,76);(H,6,7)/t42-,43-,47+,48-,49-,50+,51-,53-,54-,55-,56-,57-,58+,59-,60+;/m0./s1
InChIKeyOJTYOZQIUUOVKQ-VOUKFEMXSA-N
MW1614.78 g/mol
LogP-1.00
Rot. Bonds28

About benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid

benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 158498187) has the molecular formula C75H110F3N15O21 and a molecular weight of 1614.78 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID158498187
Molecular FormulaC75H110F3N15O21
Molecular Weight1614.78 g/mol
Exact Mass1613.80
IUPAC Namebenzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCC[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](CC(C)C)NC(=O)OCc2ccccc2)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(=O)NCc2ccccc2)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C73H109N15O19.C2HF3O2/c1-12-42(10)53-66(99)86-54(43(11)90)65(98)78-35-52(91)84-56(59(93)70(103)77-34-44-23-16-13-17-24-44)68(101)82-51(36-89)71(104)107-60(46-27-20-15-21-28-46)57(88-64(97)49(32-39(4)5)80-63(96)50(33-40(6)7)83-73(105)106-37-45-25-18-14-19-26-45)69(102)87-55(58(92)41(8)9)67(100)81-48(31-38(2)3)62(95)79-47(61(94)85-53)29-22-30-76-72(74)75;3-2(4,5)1(6)7/h13-21,23-28,38-43,47-51,53-60,89-90,92-93H,12,22,29-37H2,1-11H3,(H,77,103)(H,78,98)(H,79,95)(H,80,96)(H,81,100)(H,82,101)(H,83,105)(H,84,91)(H,85,94)(H,86,99)(H,87,102)(H,88,97)(H4,74,75,76);(H,6,7)/t42-,43-,47+,48-,49-,50+,51-,53-,54-,55-,56-,57-,58+,59-,60+;/m0./s1
InChIKeyOJTYOZQIUUOVKQ-VOUKFEMXSA-N
XLogP-1.00
TPSA567.35 Ų
H-Bond Donors19
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.78
LogP ≤ 5-1.00
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1021

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'}

Analyze benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 158498187) is benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;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](CC(C)C)NC(=O)OCc2ccccc2)[C@@H](c2ccccc2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(=O)NCc2ccccc2)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is OJTYOZQIUUOVKQ-VOUKFEMXSA-N. The full InChI is InChI=1S/C73H109N15O19.C2HF3O2/c1-12-42(10)53-66(99)86-54(43(11)90)65(98)78-35-52(91)84-56(59(93)70(103)77-34-44-23-16-13-17-24-44)68(101)82-51(36-89)71(104)107-60(46-27-20-15-21-28-46)57(88-64(97)49(32-39(4)5)80-63(96)50(33-40(6)7)83-73(105)106-37-45-25-18-14-19-26-45)69(102)87-55(58(92)41(8)9)67(100)81-48(31-38(2)3)62(95)79-47(61(94)85-53)29-22-30-76-72(74)75;3-2(4,5)1(6)7/h13-21,23-28,38-43,47-51,53-60,89-90,92-93H,12,22,29-37H2,1-11H3,(H,77,103)(H,78,98)(H,79,95)(H,80,96)(H,81,100)(H,82,101)(H,83,105)(H,84,91)(H,85,94)(H,86,99)(H,87,102)(H,88,97)(H4,74,75,76);(H,6,7)/t42-,43-,47+,48-,49-,50+,51-,53-,54-,55-,56-,57-,58+,59-,60+;/m0./s1.
What are the key properties of benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 1614.78 g/mol, XLogP of -1.00, 28 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(2S)-1-[[(3S,6S,12S,15S,18R,21S,24S,27S,28R)-6-[(1S)-2-(benzylamino)-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]amino]-4-methyl-1-oxopentan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158498187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).