(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide

C26H47N5O5 — CID 122466776

About (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide

(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide (PubChem CID 122466776) has the molecular formula C26H47N5O5 and a molecular weight of 509.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
• PubChem CID: 122466776
• Molecular Formula: C26H47N5O5
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.36
• IUPAC Name: (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(C)=O)C(=O)N1CCCCC1
• InChI: InChI=1S/C26H47N5O5/c1-9-17(4)22(26(36)31-13-11-10-12-14-31)29-23(33)18(5)27-25(35)21(15-16(2)3)28-24(34)19(6)30(8)20(7)32/h16-19,21-22H,9-15H2,1-8H3,(H,27,35)(H,28,34)(H,29,33)/t17-,18-,19-,21-,22-/m0/s1
• InChIKey: UUGVJFQHGPCQIJ-PAPPXSOASA-N
• XLogP: 1.43
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide (CID 122466776) is (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(C)=O)C(=O)N1CCCCC1.

What is the InChIKey of (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide?

The InChIKey is UUGVJFQHGPCQIJ-PAPPXSOASA-N. The full InChI is InChI=1S/C26H47N5O5/c1-9-17(4)22(26(36)31-13-11-10-12-14-31)29-23(33)18(5)27-25(35)21(15-16(2)3)28-24(34)19(6)30(8)20(7)32/h16-19,21-22H,9-15H2,1-8H3,(H,27,35)(H,28,34)(H,29,33)/t17-,18-,19-,21-,22-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide?

(2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide has a molecular weight of 509.69 g/mol, XLogP of 1.43, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[acetyl(methyl)amino]propanoyl]amino]-4-methyl-N-[(2S)-1-[[(2S,3S)-3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]amino]-1-oxopropan-2-yl]pentanamide is sourced from PubChem (CID 122466776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).