(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide

C21H39N5O5 — CID 126694000

About (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide

(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide (PubChem CID 126694000) has the molecular formula C21H39N5O5 and a molecular weight of 441.57 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide
• PubChem CID: 126694000
• Molecular Formula: C21H39N5O5
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.30
• IUPAC Name: (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide
• SMILES: CC(C)CC(=O)N1CCNC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)[C@H](C)O
• InChI: InChI=1S/C21H39N5O5/c1-12(2)10-17(28)26-9-8-23-11-16(26)20(30)25-18(14(5)27)21(31)24-15(6-7-22)19(29)13(3)4/h12-16,18,23,27H,6-11,22H2,1-5H3,(H,24,31)(H,25,30)/t14-,15-,16-,18-/m0/s1
• InChIKey: MRFQPQSPEOXDQH-OVWQWFNUSA-N
• XLogP: -1.24
• TPSA: 153.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	-1.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide (CID 126694000) is (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide is CC(C)CC(=O)N1CCNC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)[C@H](C)O.

What is the InChIKey of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide?

The InChIKey is MRFQPQSPEOXDQH-OVWQWFNUSA-N. The full InChI is InChI=1S/C21H39N5O5/c1-12(2)10-17(28)26-9-8-23-11-16(26)20(30)25-18(14(5)27)21(31)24-15(6-7-22)19(29)13(3)4/h12-16,18,23,27H,6-11,22H2,1-5H3,(H,24,31)(H,25,30)/t14-,15-,16-,18-/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide?

(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide has a molecular weight of 441.57 g/mol, XLogP of -1.24, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-(3-methylbutanoyl)piperazine-2-carboxamide is sourced from PubChem (CID 126694000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).