N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide

C28H43N5O4 — CID 58640121

About N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide

N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (PubChem CID 58640121) has the molecular formula C28H43N5O4 and a molecular weight of 513.68 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
• PubChem CID: 58640121
• Molecular Formula: C28H43N5O4
• Molecular Weight: 513.68 g/mol
• Exact Mass: 513.33
• IUPAC Name: N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
• SMILES: CC(C)CC[C@H](N)C(=O)N1CC(=O)[C@@H]2[C@H]1CCN2C(=O)[C@H](CC(C)C)NC(=O)c1ccc(N(C)C)cc1
• InChI: InChI=1S/C28H43N5O4/c1-17(2)7-12-21(29)27(36)33-16-24(34)25-23(33)13-14-32(25)28(37)22(15-18(3)4)30-26(35)19-8-10-20(11-9-19)31(5)6/h8-11,17-18,21-23,25H,7,12-16,29H2,1-6H3,(H,30,35)/t21-,22-,23+,25-/m0/s1
• InChIKey: BCKUQJJJDYVMJC-UCKMRUJXSA-N
• XLogP: 2.04
• TPSA: 116.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.68
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?

The IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide (CID 58640121) is N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide.

What is the SMILES notation for N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?

The canonical SMILES for N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide is CC(C)CC[C@H](N)C(=O)N1CC(=O)[C@@H]2[C@H]1CCN2C(=O)[C@H](CC(C)C)NC(=O)c1ccc(N(C)C)cc1.

What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?

The InChIKey is BCKUQJJJDYVMJC-UCKMRUJXSA-N. The full InChI is InChI=1S/C28H43N5O4/c1-17(2)7-12-21(29)27(36)33-16-24(34)25-23(33)13-14-32(25)28(37)22(15-18(3)4)30-26(35)19-8-10-20(11-9-19)31(5)6/h8-11,17-18,21-23,25H,7,12-16,29H2,1-6H3,(H,30,35)/t21-,22-,23+,25-/m0/s1.

What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide?

N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide has a molecular weight of 513.68 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aR,6aS)-4-[(2S)-2-amino-5-methylhexanoyl]-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 58640121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).