(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C33H50N6O10 — CID 53363422

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H50N6O10/c1-18(2)11-12-23(36-29(44)22(35-20(5)40)13-14-27(34)41)30(45)38-25(17-28(42)43)32(47)37-24(15-19(3)4)31(46)39-26(33(48)49)16-21-9-7-6-8-10-21/h6-10,18-19,22-26H,11-17H2,1-5H3,(H2,34,41)(H,35,40)(H,36,44)(H,37,47)(H,38,45)(H,39,46)(H,42,43)(H,48,49)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyHPWPGNNGOMCTAD-LROMGURASA-N
MW690.80 g/mol
LogP-0.02
Rot. Bonds22

About (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 53363422) has the molecular formula C33H50N6O10 and a molecular weight of 690.80 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID53363422
Molecular FormulaC33H50N6O10
Molecular Weight690.80 g/mol
Exact Mass690.36
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C33H50N6O10/c1-18(2)11-12-23(36-29(44)22(35-20(5)40)13-14-27(34)41)30(45)38-25(17-28(42)43)32(47)37-24(15-19(3)4)31(46)39-26(33(48)49)16-21-9-7-6-8-10-21/h6-10,18-19,22-26H,11-17H2,1-5H3,(H2,34,41)(H,35,40)(H,36,44)(H,37,47)(H,38,45)(H,39,46)(H,42,43)(H,48,49)/t22-,23-,24-,25-,26-/m0/s1
InChIKeyHPWPGNNGOMCTAD-LROMGURASA-N
XLogP-0.02
TPSA263.19 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 5-0.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 53363422) is (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is HPWPGNNGOMCTAD-LROMGURASA-N. The full InChI is InChI=1S/C33H50N6O10/c1-18(2)11-12-23(36-29(44)22(35-20(5)40)13-14-27(34)41)30(45)38-25(17-28(42)43)32(47)37-24(15-19(3)4)31(46)39-26(33(48)49)16-21-9-7-6-8-10-21/h6-10,18-19,22-26H,11-17H2,1-5H3,(H2,34,41)(H,35,40)(H,36,44)(H,37,47)(H,38,45)(H,39,46)(H,42,43)(H,48,49)/t22-,23-,24-,25-,26-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 690.80 g/mol, XLogP of -0.02, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-methylhexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53363422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).