(2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine

C25H47N7O7S2 — CID 143362983

About (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine

(2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine (PubChem CID 143362983) has the molecular formula C25H47N7O7S2 and a molecular weight of 621.83 g/mol. Its IUPAC name is (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine.

Molecular Properties

• Compound Name: (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine
• PubChem CID: 143362983
• Molecular Formula: C25H47N7O7S2
• Molecular Weight: 621.83 g/mol
• Exact Mass: 621.30
• IUPAC Name: (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine
• SMILES: CNC(=O)C(=O)C(S)NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CNCCNS(=O)O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C25H47N7O7S2/c1-14-9-12-32(16(14)19(34)31-21(40)17(33)20(35)26-8)22(36)18(25(5,6)7)30-23(37)29-15(24(2,3)4)13-27-10-11-28-41(38)39/h14-16,18,21,27-28,40H,9-13H2,1-8H3,(H,26,35)(H,31,34)(H,38,39)(H2,29,30,37)/t14-,15+,16-,18+,21?/m0/s1
• InChIKey: AHVWOLHPKKGJNP-UDLGVWOYSA-N
• XLogP: -0.64
• TPSA: 198.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.83
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine?

The IUPAC name of (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine (CID 143362983) is (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine.

What is the SMILES notation for (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine?

The canonical SMILES for (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine is CNC(=O)C(=O)C(S)NC(=O)[C@@H]1[C@@H](C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CNCCNS(=O)O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine?

The InChIKey is AHVWOLHPKKGJNP-UDLGVWOYSA-N. The full InChI is InChI=1S/C25H47N7O7S2/c1-14-9-12-32(16(14)19(34)31-21(40)17(33)20(35)26-8)22(36)18(25(5,6)7)30-23(37)29-15(24(2,3)4)13-27-10-11-28-41(38)39/h14-16,18,21,27-28,40H,9-13H2,1-8H3,(H,26,35)(H,31,34)(H,38,39)(H2,29,30,37)/t14-,15+,16-,18+,21?/m0/s1.

What are the key properties of (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine?

(2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine has a molecular weight of 621.83 g/mol, XLogP of -0.64, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[2-(sulfinoamino)ethylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-methyl-2-[[3-(methylamino)-2,3-dioxo-1-sulfanylpropyl]carbamoyl]pyrrolidine is sourced from PubChem (CID 143362983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).