N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

C66H86F2N10O8 — CID 88927034

IUPACN-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](F)C1N(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](F)CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C66H86F2N10O8/c1-43(69-3)59(81)73-57(49-21-13-7-14-22-49)65(85)77-39-35-53(67)63(77)75(37-33-45-17-9-5-10-18-45)55(79)41-71-61(83)51-29-25-47(26-30-51)48-27-31-52(32-28-48)62(84)72-42-56(80)76(38-34-46-19-11-6-12-20-46)64-54(68)36-40-78(64)66(86)58(50-23-15-8-16-24-50)74-60(82)44(2)70-4/h5-6,9-12,17-20,25-32,43-44,49-50,53-54,57-58,63-64,69-70H,7-8,13-16,21-24,33-42H2,1-4H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t43-,44-,53-,54-,57-,58-,63?,64?/m0/s1
InChIKeyOEWZTFVYIMNDGK-MWIFZTKESA-N
MW1185.47 g/mol
LogP6.09
Rot. Bonds25

About N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide

N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (PubChem CID 88927034) has the molecular formula C66H86F2N10O8 and a molecular weight of 1185.47 g/mol. Its IUPAC name is N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
PubChem CID88927034
Molecular FormulaC66H86F2N10O8
Molecular Weight1185.47 g/mol
Exact Mass1184.66
IUPAC NameN-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](F)C1N(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](F)CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1
InChIInChI=1S/C66H86F2N10O8/c1-43(69-3)59(81)73-57(49-21-13-7-14-22-49)65(85)77-39-35-53(67)63(77)75(37-33-45-17-9-5-10-18-45)55(79)41-71-61(83)51-29-25-47(26-30-51)48-27-31-52(32-28-48)62(84)72-42-56(80)76(38-34-46-19-11-6-12-20-46)64-54(68)36-40-78(64)66(86)58(50-23-15-8-16-24-50)74-60(82)44(2)70-4/h5-6,9-12,17-20,25-32,43-44,49-50,53-54,57-58,63-64,69-70H,7-8,13-16,21-24,33-42H2,1-4H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t43-,44-,53-,54-,57-,58-,63?,64?/m0/s1
InChIKeyOEWZTFVYIMNDGK-MWIFZTKESA-N
XLogP6.09
TPSA221.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.47
LogP ≤ 56.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide (CID 88927034) is N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H](F)C1N(CCc1ccccc1)C(=O)CNC(=O)c1ccc(-c2ccc(C(=O)NCC(=O)N(CCc3ccccc3)C3[C@@H](F)CCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)cc2)cc1)C1CCCCC1.
What is the InChIKey of N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
The InChIKey is OEWZTFVYIMNDGK-MWIFZTKESA-N. The full InChI is InChI=1S/C66H86F2N10O8/c1-43(69-3)59(81)73-57(49-21-13-7-14-22-49)65(85)77-39-35-53(67)63(77)75(37-33-45-17-9-5-10-18-45)55(79)41-71-61(83)51-29-25-47(26-30-51)48-27-31-52(32-28-48)62(84)72-42-56(80)76(38-34-46-19-11-6-12-20-46)64-54(68)36-40-78(64)66(86)58(50-23-15-8-16-24-50)74-60(82)44(2)70-4/h5-6,9-12,17-20,25-32,43-44,49-50,53-54,57-58,63-64,69-70H,7-8,13-16,21-24,33-42H2,1-4H3,(H,71,83)(H,72,84)(H,73,81)(H,74,82)/t43-,44-,53-,54-,57-,58-,63?,64?/m0/s1.
What are the key properties of N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide?
N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide has a molecular weight of 1185.47 g/mol, XLogP of 6.09, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]-4-[4-[[2-[[(3S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3-fluoropyrrolidin-2-yl]-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 88927034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).