(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
C58H80F2N12O9 — CID 146318881
Data last refreshed: (MolForge compound catalog, from PubChem)
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
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
InChIInChI=1S/C58H80F2N12O9/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/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)/t37-,38+,51-,52+
InChIKeyHHPMSRVLCBEHTB-LSTMOHQXSA-N
MW1127.35 g/mol
LogP2.74
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
(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 (PubChem CID 146318881) has the molecular formula C58H80F2N12O9 and a molecular weight of 1127.35 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.
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 |
|---|---|
| PubChem CID | 146318881 |
| Molecular Formula | C58H80F2N12O9 |
| Molecular Weight | 1127.35 g/mol |
| Exact Mass | 1126.61 |
| 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 |
| SMILES | 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 |
| InChI | InChI=1S/C58H80F2N12O9/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/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)/t37-,38+,51-,52+ |
| InChIKey | HHPMSRVLCBEHTB-LSTMOHQXSA-N |
| XLogP | 2.74 |
| TPSA | 240.79 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 81 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1127.35 |
| LogP ≤ 5 | 2.74 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
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?
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 (CID 146318881) 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.
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?
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 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.
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?
The InChIKey is HHPMSRVLCBEHTB-LSTMOHQXSA-N. The full InChI is InChI=1S/C58H80F2N12O9/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/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)/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?
(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 has a molecular weight of 1127.35 g/mol, XLogP of 2.74, 22 rotatable bonds, 6 hydrogen bond donors, and 13 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 is sourced from PubChem (CID 146318881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 146318881 — identifiers, structure, computed properties (public domain)
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