(2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)

C64H101F6N15O21 — CID 160785637

About (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)

(2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 160785637) has the molecular formula C64H101F6N15O21 and a molecular weight of 1530.58 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 160785637
• Molecular Formula: C64H101F6N15O21
• Molecular Weight: 1530.58 g/mol
• Exact Mass: 1529.72
• IUPAC Name: (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-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](N)C2CCCCC2)[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.O=C(O)C(F)(F)F
• InChI: InChI=1S/C60H99N15O17.2C2HF3O2/c1-10-31(8)41-55(87)73-42(32(9)77)54(86)66-26-39(78)71-44(47(80)49(62)81)57(89)70-38(27-76)59(91)92-48(34-20-15-12-16-21-34)45(75-52(84)37(25-29(4)5)68-53(85)40(61)33-18-13-11-14-19-33)58(90)74-43(46(79)30(6)7)56(88)69-36(24-28(2)3)51(83)67-35(50(82)72-41)22-17-23-65-60(63)64;2*3-2(4,5)1(6)7/h12,15-16,20-21,28-33,35-38,40-48,76-77,79-80H,10-11,13-14,17-19,22-27,61H2,1-9H3,(H2,62,81)(H,66,86)(H,67,83)(H,68,85)(H,69,88)(H,70,89)(H,71,78)(H,72,82)(H,73,87)(H,74,90)(H,75,84)(H4,63,64,65);2*(H,6,7)/t31-,32-,35+,36-,37-,38-,40+,41?,42?,43-,44-,45-,46+,47-,48+;;/m0../s1
• InChIKey: PMOMCGUNQRMAQF-KPFIPRBTSA-N
• XLogP: -3.63
• TPSA: 606.33 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1530.58
LogP ≤ 5	-3.63
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 (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) (CID 160785637) is (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-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](N)C2CCCCC2)[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.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PMOMCGUNQRMAQF-KPFIPRBTSA-N. The full InChI is InChI=1S/C60H99N15O17.2C2HF3O2/c1-10-31(8)41-55(87)73-42(32(9)77)54(86)66-26-39(78)71-44(47(80)49(62)81)57(89)70-38(27-76)59(91)92-48(34-20-15-12-16-21-34)45(75-52(84)37(25-29(4)5)68-53(85)40(61)33-18-13-11-14-19-33)58(90)74-43(46(79)30(6)7)56(88)69-36(24-28(2)3)51(83)67-35(50(82)72-41)22-17-23-65-60(63)64;2*3-2(4,5)1(6)7/h12,15-16,20-21,28-33,35-38,40-48,76-77,79-80H,10-11,13-14,17-19,22-27,61H2,1-9H3,(H2,62,81)(H,66,86)(H,67,83)(H,68,85)(H,69,88)(H,70,89)(H,71,78)(H,72,82)(H,73,87)(H,74,90)(H,75,84)(H4,63,64,65);2*(H,6,7)/t31-,32-,35+,36-,37-,38-,40+,41?,42?,43-,44-,45-,46+,47-,48+;;/m0../s1.

What are the key properties of (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1530.58 g/mol, XLogP of -3.63, 22 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(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]-4-methylpentanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160785637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).