(2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide

C15H30N4O3S2 — CID 155014082

About (2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide

(2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide (PubChem CID 155014082) has the molecular formula C15H30N4O3S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is (2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
• PubChem CID: 155014082
• Molecular Formula: C15H30N4O3S2
• Molecular Weight: 378.56 g/mol
• Exact Mass: 378.18
• IUPAC Name: (2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
• SMILES: CC(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(S)S)C(C)C
• InChI: InChI=1S/C15H30N4O3S2/c1-8(2)11(19-15(23)24)13(21)18-10(12(20)9(3)4)6-5-7-17-14(16)22/h8-11,15,19,23-24H,5-7H2,1-4H3,(H,18,21)(H3,16,17,22)/t10-,11-/m0/s1
• InChIKey: BWJLYHKLZMPLJI-QWRGUYRKSA-N
• XLogP: 0.90
• TPSA: 113.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.56
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide (CID 155014082) is (2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide is CC(C)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(S)S)C(C)C.

What is the InChIKey of (2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide?

The InChIKey is BWJLYHKLZMPLJI-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H30N4O3S2/c1-8(2)11(19-15(23)24)13(21)18-10(12(20)9(3)4)6-5-7-17-14(16)22/h8-11,15,19,23-24H,5-7H2,1-4H3,(H,18,21)(H3,16,17,22)/t10-,11-/m0/s1.

What are the key properties of (2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide?

(2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide has a molecular weight of 378.56 g/mol, XLogP of 0.90, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide is sourced from PubChem (CID 155014082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).