(2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C26H46N6O5 — CID 23625393

About (2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 23625393) has the molecular formula C26H46N6O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 23625393
• Molecular Formula: C26H46N6O5
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.35
• IUPAC Name: (2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• SMILES: C/C=C1\CN(C(=O)[C@H](CCCCN=C(N)N)NC(=O)CC(C)C)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H]1C
• InChI: InChI=1S/C26H46N6O5/c1-7-18-14-32(22(17(18)6)23(34)31-20(25(36)37)12-15(2)3)24(35)19(30-21(33)13-16(4)5)10-8-9-11-29-26(27)28/h7,15-17,19-20,22H,8-14H2,1-6H3,(H,30,33)(H,31,34)(H,36,37)(H4,27,28,29)/b18-7+/t17-,19+,20+,22+/m1/s1
• InChIKey: CFMSJNQJYUHRGU-DULMUWHDSA-N
• XLogP: 1.37
• TPSA: 180.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 23625393) is (2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is C/C=C1\CN(C(=O)[C@H](CCCCN=C(N)N)NC(=O)CC(C)C)[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H]1C.

What is the InChIKey of (2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The InChIKey is CFMSJNQJYUHRGU-DULMUWHDSA-N. The full InChI is InChI=1S/C26H46N6O5/c1-7-18-14-32(22(17(18)6)23(34)31-20(25(36)37)12-15(2)3)24(35)19(30-21(33)13-16(4)5)10-8-9-11-29-26(27)28/h7,15-17,19-20,22H,8-14H2,1-6H3,(H,30,33)(H,31,34)(H,36,37)(H4,27,28,29)/b18-7+/t17-,19+,20+,22+/m1/s1.

What are the key properties of (2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 522.69 g/mol, XLogP of 1.37, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R,4Z)-1-[(2S)-6-(diaminomethylideneamino)-2-(3-methylbutanoylamino)hexanoyl]-4-ethylidene-3-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23625393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).