(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

C19H33N5O7 — CID 10433512

About (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 10433512) has the molecular formula C19H33N5O7 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
• PubChem CID: 10433512
• Molecular Formula: C19H33N5O7
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.24
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
• SMILES: CCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O
• InChI: InChI=1S/C19H33N5O7/c1-3-6-13(23-17(27)12(21)7-4-5-10-20)18(28)24-14(19(29)30)11-22-15(25)8-9-16(26)31-2/h8-9,12-14H,3-7,10-11,20-21H2,1-2H3,(H,22,25)(H,23,27)(H,24,28)(H,29,30)/b9-8+/t12-,13-,14-/m0/s1
• InChIKey: WNEPNOVMWKMIOG-GRZPXJOKSA-N
• XLogP: -1.86
• TPSA: 202.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (CID 10433512) is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is CCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CNC(=O)/C=C/C(=O)OC)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?

The InChIKey is WNEPNOVMWKMIOG-GRZPXJOKSA-N. The full InChI is InChI=1S/C19H33N5O7/c1-3-6-13(23-17(27)12(21)7-4-5-10-20)18(28)24-14(19(29)30)11-22-15(25)8-9-16(26)31-2/h8-9,12-14H,3-7,10-11,20-21H2,1-2H3,(H,22,25)(H,23,27)(H,24,28)(H,29,30)/b9-8+/t12-,13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 443.50 g/mol, XLogP of -1.86, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 10433512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).