(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide

C23H40N4O8 — CID 25113621

About (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 25113621) has the molecular formula C23H40N4O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 25113621
• Molecular Formula: C23H40N4O8
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.28
• IUPAC Name: (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C23H40N4O8/c1-5-13(25-17(28)10-16-19(30)20(31)18(29)12(4)35-16)23(34)27-8-6-7-15(27)22(33)26-14(21(24)32)9-11(2)3/h11-16,18-20,29-31H,5-10H2,1-4H3,(H2,24,32)(H,25,28)(H,26,33)/t12-,13-,14-,15-,16-,18+,19+,20+/m0/s1
• InChIKey: XMJDMFDJVJHHCW-AWFZTHMTSA-N
• XLogP: -1.85
• TPSA: 191.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 25113621) is (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide is CC[C@H](NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is XMJDMFDJVJHHCW-AWFZTHMTSA-N. The full InChI is InChI=1S/C23H40N4O8/c1-5-13(25-17(28)10-16-19(30)20(31)18(29)12(4)35-16)23(34)27-8-6-7-15(27)22(33)26-14(21(24)32)9-11(2)3/h11-16,18-20,29-31H,5-10H2,1-4H3,(H2,24,32)(H,25,28)(H,26,33)/t12-,13-,14-,15-,16-,18+,19+,20+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 500.59 g/mol, XLogP of -1.85, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25113621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).