(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(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)-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)

C65H103F6N15O21 — CID 161131895

About (2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(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)-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-3-cyclohexylpropanoyl]amino]-N-[(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)-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 161131895) has the molecular formula C65H103F6N15O21 and a molecular weight of 1544.61 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(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)-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-3-cyclohexylpropanoyl]amino]-N-[(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)-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: 161131895
• Molecular Formula: C65H103F6N15O21
• Molecular Weight: 1544.61 g/mol
• Exact Mass: 1543.74
• IUPAC Name: (2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(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)-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)[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](N)CC2CCCCC2)[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/C61H101N15O17.2C2HF3O2/c1-10-32(8)42-56(88)74-43(33(9)78)55(87)67-27-41(79)72-45(48(81)50(63)82)58(90)71-40(28-77)60(92)93-49(35-20-15-12-16-21-35)46(76-54(86)39(25-30(4)5)69-51(83)36(62)26-34-18-13-11-14-19-34)59(91)75-44(47(80)31(6)7)57(89)70-38(24-29(2)3)53(85)68-37(52(84)73-42)22-17-23-66-61(64)65;2*3-2(4,5)1(6)7/h12,15-16,20-21,29-34,36-40,42-49,77-78,80-81H,10-11,13-14,17-19,22-28,62H2,1-9H3,(H2,63,82)(H,67,87)(H,68,85)(H,69,83)(H,70,89)(H,71,90)(H,72,79)(H,73,84)(H,74,88)(H,75,91)(H,76,86)(H4,64,65,66);2*(H,6,7)/t32-,33-,36+,37+,38-,39-,40-,42-,43-,44-,45-,46-,47+,48-,49+;;/m0../s1
• InChIKey: AAAYVSZYJRKQSE-PLPKYCEXSA-N
• XLogP: -3.24
• TPSA: 606.33 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.61
LogP ≤ 5	-3.24
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-3-cyclohexylpropanoyl]amino]-N-[(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)-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-3-cyclohexylpropanoyl]amino]-N-[(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)-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 161131895) is (2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(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)-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-3-cyclohexylpropanoyl]amino]-N-[(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)-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-3-cyclohexylpropanoyl]amino]-N-[(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)-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)[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](N)CC2CCCCC2)[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 (2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(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)-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 AAAYVSZYJRKQSE-PLPKYCEXSA-N. The full InChI is InChI=1S/C61H101N15O17.2C2HF3O2/c1-10-32(8)42-56(88)74-43(33(9)78)55(87)67-27-41(79)72-45(48(81)50(63)82)58(90)71-40(28-77)60(92)93-49(35-20-15-12-16-21-35)46(76-54(86)39(25-30(4)5)69-51(83)36(62)26-34-18-13-11-14-19-34)59(91)75-44(47(80)31(6)7)57(89)70-38(24-29(2)3)53(85)68-37(52(84)73-42)22-17-23-66-61(64)65;2*3-2(4,5)1(6)7/h12,15-16,20-21,29-34,36-40,42-49,77-78,80-81H,10-11,13-14,17-19,22-28,62H2,1-9H3,(H2,63,82)(H,67,87)(H,68,85)(H,69,83)(H,70,89)(H,71,90)(H,72,79)(H,73,84)(H,74,88)(H,75,91)(H,76,86)(H4,64,65,66);2*(H,6,7)/t32-,33-,36+,37+,38-,39-,40-,42-,43-,44-,45-,46-,47+,48-,49+;;/m0../s1.

What are the key properties of (2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(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)-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-3-cyclohexylpropanoyl]amino]-N-[(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)-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 1544.61 g/mol, XLogP of -3.24, 23 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-3-cyclohexylpropanoyl]amino]-N-[(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)-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 161131895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).