(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-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-4-methylpentanamide

C43H61FN6O6 — CID 118731983

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-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CN1CCC(CCO)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/C43H61FN6O6/c1-28(2)22-37(46-40(52)26-49-19-15-30(16-20-49)17-21-51)41(53)47-38(23-29(3)4)42(54)48-39(24-31-25-45-36-10-6-5-9-35(31)36)43(55)50-18-7-8-33(50)27-56-34-13-11-32(44)12-14-34/h5-6,9-14,25,28-30,33,37-39,45,51H,7-8,15-24,26-27H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t33-,37-,38-,39-/m0/s1
InChIKeyWGMGYVZPYVVDDF-DUIJGEPASA-N
MW777.00 g/mol
LogP4.56
Rot. Bonds19

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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-4-methylpentanamide (PubChem CID 118731983) has the molecular formula C43H61FN6O6 and a molecular weight of 777.00 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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-4-methylpentanamide
PubChem CID118731983
Molecular FormulaC43H61FN6O6
Molecular Weight777.00 g/mol
Exact Mass776.46
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-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CN1CCC(CCO)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/C43H61FN6O6/c1-28(2)22-37(46-40(52)26-49-19-15-30(16-20-49)17-21-51)41(53)47-38(23-29(3)4)42(54)48-39(24-31-25-45-36-10-6-5-9-35(31)36)43(55)50-18-7-8-33(50)27-56-34-13-11-32(44)12-14-34/h5-6,9-14,25,28-30,33,37-39,45,51H,7-8,15-24,26-27H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t33-,37-,38-,39-/m0/s1
InChIKeyWGMGYVZPYVVDDF-DUIJGEPASA-N
XLogP4.56
TPSA156.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.00
LogP ≤ 54.56
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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-4-methylpentanamide (CID 118731983) 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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)CN1CCC(CCO)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-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-4-methylpentanamide?
The InChIKey is WGMGYVZPYVVDDF-DUIJGEPASA-N. The full InChI is InChI=1S/C43H61FN6O6/c1-28(2)22-37(46-40(52)26-49-19-15-30(16-20-49)17-21-51)41(53)47-38(23-29(3)4)42(54)48-39(24-31-25-45-36-10-6-5-9-35(31)36)43(55)50-18-7-8-33(50)27-56-34-13-11-32(44)12-14-34/h5-6,9-14,25,28-30,33,37-39,45,51H,7-8,15-24,26-27H2,1-4H3,(H,46,52)(H,47,53)(H,48,54)/t33-,37-,38-,39-/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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-4-methylpentanamide has a molecular weight of 777.00 g/mol, XLogP of 4.56, 19 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-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 118731983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).