(4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C23H39N5O7 — CID 162649511

IUPAC(4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C23H39N5O7/c1-12(2)11-16(26-23(35)17-7-6-10-28(17)14(5)29)22(34)25-15(8-9-18(30)31)21(33)27-19(13(3)4)20(24)32/h12-13,15-17,19H,6-11H2,1-5H3,(H2,24,32)(H,25,34)(H,26,35)(H,27,33)(H,30,31)/t15-,16-,17-,19-/m0/s1
InChIKeyFERUYHLQZWKBDJ-DWRORGKVSA-N
MW497.59 g/mol
LogP-0.50
Rot. Bonds13

About (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 162649511) has the molecular formula C23H39N5O7 and a molecular weight of 497.59 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID162649511
Molecular FormulaC23H39N5O7
Molecular Weight497.59 g/mol
Exact Mass497.28
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C23H39N5O7/c1-12(2)11-16(26-23(35)17-7-6-10-28(17)14(5)29)22(34)25-15(8-9-18(30)31)21(33)27-19(13(3)4)20(24)32/h12-13,15-17,19H,6-11H2,1-5H3,(H2,24,32)(H,25,34)(H,26,35)(H,27,33)(H,30,31)/t15-,16-,17-,19-/m0/s1
InChIKeyFERUYHLQZWKBDJ-DWRORGKVSA-N
XLogP-0.50
TPSA188.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 162649511) is (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is FERUYHLQZWKBDJ-DWRORGKVSA-N. The full InChI is InChI=1S/C23H39N5O7/c1-12(2)11-16(26-23(35)17-7-6-10-28(17)14(5)29)22(34)25-15(8-9-18(30)31)21(33)27-19(13(3)4)20(24)32/h12-13,15-17,19H,6-11H2,1-5H3,(H2,24,32)(H,25,34)(H,26,35)(H,27,33)(H,30,31)/t15-,16-,17-,19-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 497.59 g/mol, XLogP of -0.50, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 162649511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).