(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C32H49N7O12 — CID 53374316

About (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 53374316) has the molecular formula C32H49N7O12 and a molecular weight of 723.78 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 53374316
• Molecular Formula: C32H49N7O12
• Molecular Weight: 723.78 g/mol
• Exact Mass: 723.34
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C32H49N7O12/c1-5-16(3)26(33)30(48)39-27(17(4)6-2)31(49)38-22(15-40)29(47)37-20(12-25(44)45)28(46)35-13-23(42)34-14-24(43)36-21(32(50)51)11-18-7-9-19(41)10-8-18/h7-10,16-17,20-22,26-27,40-41H,5-6,11-15,33H2,1-4H3,(H,34,42)(H,35,46)(H,36,43)(H,37,47)(H,38,49)(H,39,48)(H,44,45)(H,50,51)/t16-,17-,20-,21-,22-,26-,27-/m0/s1
• InChIKey: GTQYZXUCRDIBST-BCZDGZJCSA-N
• XLogP: -2.92
• TPSA: 315.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.78
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 53374316) is (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)CC.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is GTQYZXUCRDIBST-BCZDGZJCSA-N. The full InChI is InChI=1S/C32H49N7O12/c1-5-16(3)26(33)30(48)39-27(17(4)6-2)31(49)38-22(15-40)29(47)37-20(12-25(44)45)28(46)35-13-23(42)34-14-24(43)36-21(32(50)51)11-18-7-9-19(41)10-8-18/h7-10,16-17,20-22,26-27,40-41H,5-6,11-15,33H2,1-4H3,(H,34,42)(H,35,46)(H,36,43)(H,37,47)(H,38,49)(H,39,48)(H,44,45)(H,50,51)/t16-,17-,20-,21-,22-,26-,27-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 723.78 g/mol, XLogP of -2.92, 22 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53374316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).