(2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide

C26H38N6O4S2 — CID 102154493

About (2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide

(2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide (PubChem CID 102154493) has the molecular formula C26H38N6O4S2 and a molecular weight of 562.76 g/mol. Its IUPAC name is (2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide
• PubChem CID: 102154493
• Molecular Formula: C26H38N6O4S2
• Molecular Weight: 562.76 g/mol
• Exact Mass: 562.24
• IUPAC Name: (2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide
• SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@H](CCSC)NCc1ccc(N=C(N)N)cc1)C(=O)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C26H38N6O4S2/c1-4-18(2)23(25(34)32-38(35,36)17-20-8-6-5-7-9-20)31-24(33)22(14-15-37-3)29-16-19-10-12-21(13-11-19)30-26(27)28/h5-13,18,22-23,29H,4,14-17H2,1-3H3,(H,31,33)(H,32,34)(H4,27,28,30)/t18-,22+,23-/m1/s1
• InChIKey: AQBFCAQCOTUTDY-YFXJRYMSSA-N
• XLogP: 1.98
• TPSA: 168.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide?

The IUPAC name of (2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide (CID 102154493) is (2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide.

What is the SMILES notation for (2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide?

The canonical SMILES for (2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide is CC[C@@H](C)[C@@H](NC(=O)[C@H](CCSC)NCc1ccc(N=C(N)N)cc1)C(=O)NS(=O)(=O)Cc1ccccc1.

What is the InChIKey of (2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide?

The InChIKey is AQBFCAQCOTUTDY-YFXJRYMSSA-N. The full InChI is InChI=1S/C26H38N6O4S2/c1-4-18(2)23(25(34)32-38(35,36)17-20-8-6-5-7-9-20)31-24(33)22(14-15-37-3)29-16-19-10-12-21(13-11-19)30-26(27)28/h5-13,18,22-23,29H,4,14-17H2,1-3H3,(H,31,33)(H,32,34)(H4,27,28,30)/t18-,22+,23-/m1/s1.

What are the key properties of (2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide?

(2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide has a molecular weight of 562.76 g/mol, XLogP of 1.98, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-N-benzylsulfonyl-2-[[(2S)-2-[[4-(diaminomethylideneamino)phenyl]methylamino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 102154493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).