(2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide

C24H40N4O7 — CID 59844266

About (2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide

(2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide (PubChem CID 59844266) has the molecular formula C24H40N4O7 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide
• PubChem CID: 59844266
• Molecular Formula: C24H40N4O7
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.29
• IUPAC Name: (2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide
• SMILES: CCC(=O)[C@H](CC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(C)=O)NC(=O)[C@H](CC(C)=O)NC)C(C)C
• InChI: InChI=1S/C24H40N4O7/c1-8-20(32)18(11-15(5)30)27-24(35)21(13(2)3)28-22(33)17(10-9-14(4)29)26-23(34)19(25-7)12-16(6)31/h13,17-19,21,25H,8-12H2,1-7H3,(H,26,34)(H,27,35)(H,28,33)/t17-,18-,19-,21-/m0/s1
• InChIKey: RAHBGPHZOHIEQW-IWFBPKFRSA-N
• XLogP: -0.01
• TPSA: 167.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide (CID 59844266) is (2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide is CCC(=O)[C@H](CC(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(C)=O)NC(=O)[C@H](CC(C)=O)NC)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide?

The InChIKey is RAHBGPHZOHIEQW-IWFBPKFRSA-N. The full InChI is InChI=1S/C24H40N4O7/c1-8-20(32)18(11-15(5)30)27-24(35)21(13(2)3)28-22(33)17(10-9-14(4)29)26-23(34)19(25-7)12-16(6)31/h13,17-19,21,25H,8-12H2,1-7H3,(H,26,34)(H,27,35)(H,28,33)/t17-,18-,19-,21-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide?

(2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide has a molecular weight of 496.61 g/mol, XLogP of -0.01, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(4S)-2,5-dioxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2S)-2-(methylamino)-4-oxopentanoyl]amino]-5-oxohexanamide is sourced from PubChem (CID 59844266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).