(2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide

C27H49N5O6S — CID 143356786

About (2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 143356786) has the molecular formula C27H49N5O6S and a molecular weight of 571.79 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 143356786
• Molecular Formula: C27H49N5O6S
• Molecular Weight: 571.79 g/mol
• Exact Mass: 571.34
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide
• SMILES: CCCCN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C)C(=O)C(C)=O)C(C)(C)C)C(C)(C)C)SO
• InChI: InChI=1S/C27H49N5O6S/c1-10-11-14-31(39-38)16-20(26(4,5)6)29-25(37)30-22(27(7,8)9)24(36)32-15-12-13-19(32)23(35)28-17(2)21(34)18(3)33/h17,19-20,22,38H,10-16H2,1-9H3,(H,28,35)(H2,29,30,37)/t17?,19-,20+,22+/m0/s1
• InChIKey: WGOUTGBCVMWPPX-GTOYWCMISA-N
• XLogP: 2.99
• TPSA: 148.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.79
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide (CID 143356786) is (2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide is CCCCN(C[C@@H](NC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C)C(=O)C(C)=O)C(C)(C)C)C(C)(C)C)SO.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is WGOUTGBCVMWPPX-GTOYWCMISA-N. The full InChI is InChI=1S/C27H49N5O6S/c1-10-11-14-31(39-38)16-20(26(4,5)6)29-25(37)30-22(27(7,8)9)24(36)32-15-12-13-19(32)23(35)28-17(2)21(34)18(3)33/h17,19-20,22,38H,10-16H2,1-9H3,(H,28,35)(H2,29,30,37)/t17?,19-,20+,22+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 571.79 g/mol, XLogP of 2.99, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-1-[butyl(hydroxysulfanyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(3,4-dioxopentan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143356786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).