(2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid)

C62H82F8N12O13 — CID 146318880

IUPAC(2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2cc3cc(F)ccc3n2CC(=O)NCCOCCNC(=O)Cn2c(C(=O)N3CCN(C(=O)[C@H](NC(=O)[C@@H](C)NC)C4CCCCC4)CC3)cc3cc(F)ccc32)CC1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C58H80F2N12O9.2C2HF3O2/c1-37(61-3)53(75)65-51(39-11-7-5-8-12-39)57(79)69-25-21-67(22-26-69)55(77)47-33-41-31-43(59)15-17-45(41)71(47)35-49(73)63-19-29-81-30-20-64-50(74)36-72-46-18-16-44(60)32-42(46)34-48(72)56(78)68-23-27-70(28-24-68)58(80)52(40-13-9-6-10-14-40)66-54(76)38(2)62-4;2*3-2(4,5)1(6)7/h15-18,31-34,37-40,51-52,61-62H,5-14,19-30,35-36H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76);2*(H,6,7)/t37-,38+,51-,52+;;
InChIKeyKFYXFEZTQNHCCK-NGSSGSBOSA-N
MW1355.39 g/mol
LogP4.00
Rot. Bonds22

About (2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid)

(2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 146318880) has the molecular formula C62H82F8N12O13 and a molecular weight of 1355.39 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID146318880
Molecular FormulaC62H82F8N12O13
Molecular Weight1355.39 g/mol
Exact Mass1354.60
IUPAC Name(2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2cc3cc(F)ccc3n2CC(=O)NCCOCCNC(=O)Cn2c(C(=O)N3CCN(C(=O)[C@H](NC(=O)[C@@H](C)NC)C4CCCCC4)CC3)cc3cc(F)ccc32)CC1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C58H80F2N12O9.2C2HF3O2/c1-37(61-3)53(75)65-51(39-11-7-5-8-12-39)57(79)69-25-21-67(22-26-69)55(77)47-33-41-31-43(59)15-17-45(41)71(47)35-49(73)63-19-29-81-30-20-64-50(74)36-72-46-18-16-44(60)32-42(46)34-48(72)56(78)68-23-27-70(28-24-68)58(80)52(40-13-9-6-10-14-40)66-54(76)38(2)62-4;2*3-2(4,5)1(6)7/h15-18,31-34,37-40,51-52,61-62H,5-14,19-30,35-36H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76);2*(H,6,7)/t37-,38+,51-,52+;;
InChIKeyKFYXFEZTQNHCCK-NGSSGSBOSA-N
XLogP4.00
TPSA315.39 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001355.39
LogP ≤ 54.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid) (CID 146318880) is (2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid) is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2cc3cc(F)ccc3n2CC(=O)NCCOCCNC(=O)Cn2c(C(=O)N3CCN(C(=O)[C@H](NC(=O)[C@@H](C)NC)C4CCCCC4)CC3)cc3cc(F)ccc32)CC1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KFYXFEZTQNHCCK-NGSSGSBOSA-N. The full InChI is InChI=1S/C58H80F2N12O9.2C2HF3O2/c1-37(61-3)53(75)65-51(39-11-7-5-8-12-39)57(79)69-25-21-67(22-26-69)55(77)47-33-41-31-43(59)15-17-45(41)71(47)35-49(73)63-19-29-81-30-20-64-50(74)36-72-46-18-16-44(60)32-42(46)34-48(72)56(78)68-23-27-70(28-24-68)58(80)52(40-13-9-6-10-14-40)66-54(76)38(2)62-4;2*3-2(4,5)1(6)7/h15-18,31-34,37-40,51-52,61-62H,5-14,19-30,35-36H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76);2*(H,6,7)/t37-,38+,51-,52+;;.
What are the key properties of (2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid)?
(2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1355.39 g/mol, XLogP of 4.00, 22 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-cyclohexyl-2-[4-[1-[2-[2-[2-[[2-[2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoroindol-1-yl]acetyl]amino]ethoxy]ethylamino]-2-oxoethyl]-5-fluoroindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 146318880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).