(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide

C21H37N7O7 — CID 102041698

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide (PubChem CID 102041698) has the molecular formula C21H37N7O7 and a molecular weight of 499.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide
• PubChem CID: 102041698
• Molecular Formula: C21H37N7O7
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.28
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide
• SMILES: CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
• InChI: InChI=1S/C21H37N7O7/c1-9(2)16(25-11(5)29)20(34)27-13(8-15(23)31)19(33)28-17(10(3)4)21(35)26-12(7-14(22)30)18(32)24-6/h9-10,12-13,16-17H,7-8H2,1-6H3,(H2,22,30)(H2,23,31)(H,24,32)(H,25,29)(H,26,35)(H,27,34)(H,28,33)/t12-,13-,16-,17-/m0/s1
• InChIKey: INJQCKBNEYUEDI-PYTWLRIVSA-N
• XLogP: -3.25
• TPSA: 231.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide (CID 102041698) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide is CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide?

The InChIKey is INJQCKBNEYUEDI-PYTWLRIVSA-N. The full InChI is InChI=1S/C21H37N7O7/c1-9(2)16(25-11(5)29)20(34)27-13(8-15(23)31)19(33)28-17(10(3)4)21(35)26-12(7-14(22)30)18(32)24-6/h9-10,12-13,16-17H,7-8H2,1-6H3,(H2,22,30)(H2,23,31)(H,24,32)(H,25,29)(H,26,35)(H,27,34)(H,28,33)/t12-,13-,16-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide has a molecular weight of 499.57 g/mol, XLogP of -3.25, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-N-methylbutanediamide is sourced from PubChem (CID 102041698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).