(2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide

C19H38N8O6S — CID 87351654

About (2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide

(2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide (PubChem CID 87351654) has the molecular formula C19H38N8O6S and a molecular weight of 506.63 g/mol. Its IUPAC name is (2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide
• PubChem CID: 87351654
• Molecular Formula: C19H38N8O6S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.26
• IUPAC Name: (2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)C(C)(C)S)C(N)=O
• InChI: InChI=1S/C19H38N8O6S/c1-8(28)11(14(21)30)25-17(33)13(19(3,4)34)27-16(32)12(9(2)29)26-15(31)10(20)6-5-7-24-18(22)23/h8-13,28-29,34H,5-7,20H2,1-4H3,(H2,21,30)(H,25,33)(H,26,31)(H,27,32)(H4,22,23,24)/t8-,9-,10+,11+,12+,13-/m1/s1
• InChIKey: VBIIGMXMULWKFZ-BSKUUZOQSA-N
• XLogP: -4.22
• TPSA: 261.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	-4.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide?

The IUPAC name of (2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide (CID 87351654) is (2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide.

What is the SMILES notation for (2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide?

The canonical SMILES for (2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide is C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)[C@@H](C)O)C(C)(C)S)C(N)=O.

What is the InChIKey of (2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide?

The InChIKey is VBIIGMXMULWKFZ-BSKUUZOQSA-N. The full InChI is InChI=1S/C19H38N8O6S/c1-8(28)11(14(21)30)25-17(33)13(19(3,4)34)27-16(32)12(9(2)29)26-15(31)10(20)6-5-7-24-18(22)23/h8-13,28-29,34H,5-7,20H2,1-4H3,(H2,21,30)(H,25,33)(H,26,31)(H,27,32)(H4,22,23,24)/t8-,9-,10+,11+,12+,13-/m1/s1.

What are the key properties of (2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide?

(2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide has a molecular weight of 506.63 g/mol, XLogP of -4.22, 14 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3-sulfanylbutanamide is sourced from PubChem (CID 87351654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).