(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide

C41H57FN6O6 — CID 118731982

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CN1CCC(O)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C41H57FN6O6/c1-26(2)20-35(44-38(50)24-47-18-15-31(49)16-19-47)39(51)45-36(21-27(3)4)40(52)46-37(22-28-23-43-34-10-6-5-9-33(28)34)41(53)48-17-7-8-30(48)25-54-32-13-11-29(42)12-14-32/h5-6,9-14,23,26-27,30-31,35-37,43,49H,7-8,15-22,24-25H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)/t30-,35-,36-,37-/m0/s1
InChIKeyWRZWTZCKHFDTRH-PBTFQSKJSA-N
MW748.94 g/mol
LogP3.92
Rot. Bonds17

About (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide (PubChem CID 118731982) has the molecular formula C41H57FN6O6 and a molecular weight of 748.94 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide
PubChem CID118731982
Molecular FormulaC41H57FN6O6
Molecular Weight748.94 g/mol
Exact Mass748.43
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CN1CCC(O)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1
InChIInChI=1S/C41H57FN6O6/c1-26(2)20-35(44-38(50)24-47-18-15-31(49)16-19-47)39(51)45-36(21-27(3)4)40(52)46-37(22-28-23-43-34-10-6-5-9-33(28)34)41(53)48-17-7-8-30(48)25-54-32-13-11-29(42)12-14-32/h5-6,9-14,23,26-27,30-31,35-37,43,49H,7-8,15-22,24-25H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)/t30-,35-,36-,37-/m0/s1
InChIKeyWRZWTZCKHFDTRH-PBTFQSKJSA-N
XLogP3.92
TPSA156.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.94
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide (CID 118731982) is (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)CN1CCC(O)CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1COc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide?
The InChIKey is WRZWTZCKHFDTRH-PBTFQSKJSA-N. The full InChI is InChI=1S/C41H57FN6O6/c1-26(2)20-35(44-38(50)24-47-18-15-31(49)16-19-47)39(51)45-36(21-27(3)4)40(52)46-37(22-28-23-43-34-10-6-5-9-33(28)34)41(53)48-17-7-8-30(48)25-54-32-13-11-29(42)12-14-32/h5-6,9-14,23,26-27,30-31,35-37,43,49H,7-8,15-22,24-25H2,1-4H3,(H,44,50)(H,45,51)(H,46,52)/t30-,35-,36-,37-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide has a molecular weight of 748.94 g/mol, XLogP of 3.92, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 118731982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).