[[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium

C34H64N7O6S+ — CID 143314857

About [[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium

[[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium (PubChem CID 143314857) has the molecular formula C34H64N7O6S+ and a molecular weight of 699.00 g/mol. Its IUPAC name is [[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium.

Molecular Properties

• Compound Name: [[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium
• PubChem CID: 143314857
• Molecular Formula: C34H64N7O6S+
• Molecular Weight: 699.00 g/mol
• Exact Mass: 698.46
• IUPAC Name: [[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium
• SMILES: CCCCC(NC(=O)[C@@H]1C(CCC(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN(CCCNC)[S+]=O)C(C)(C)C)C(C)(C)C)C(=O)C(N)=O
• InChI: InChI=1S/C34H63N7O6S/c1-11-12-14-24(27(42)29(35)43)37-30(44)26-23(16-15-22(2)3)17-20-41(26)31(45)28(34(7,8)9)39-32(46)38-25(33(4,5)6)21-40(48-47)19-13-18-36-10/h22-26,28,36H,11-21H2,1-10H3,(H4-,35,37,38,39,43,44,46)/p+1/t23?,24?,25-,26+,28-/m1/s1
• InChIKey: ULICYSGJMFYEFY-INTQUEEQSA-O
• XLogP: 2.75
• TPSA: 183.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.00
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium?

The IUPAC name of [[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium (CID 143314857) is [[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium.

What is the SMILES notation for [[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium?

The canonical SMILES for [[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium is CCCCC(NC(=O)[C@@H]1C(CCC(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN(CCCNC)[S+]=O)C(C)(C)C)C(C)(C)C)C(=O)C(N)=O.

What is the InChIKey of [[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium?

The InChIKey is ULICYSGJMFYEFY-INTQUEEQSA-O. The full InChI is InChI=1S/C34H63N7O6S/c1-11-12-14-24(27(42)29(35)43)37-30(44)26-23(16-15-22(2)3)17-20-41(26)31(45)28(34(7,8)9)39-32(46)38-25(33(4,5)6)21-40(48-47)19-13-18-36-10/h22-26,28,36H,11-21H2,1-10H3,(H4-,35,37,38,39,43,44,46)/p+1/t23?,24?,25-,26+,28-/m1/s1.

What are the key properties of [[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium?

[[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium has a molecular weight of 699.00 g/mol, XLogP of 2.75, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S)-2-[[(2S)-1-[(2S)-2-[(1-amino-1,2-dioxoheptan-3-yl)carbamoyl]-3-(3-methylbutyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-[3-(methylamino)propyl]amino]-oxosulfanium is sourced from PubChem (CID 143314857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).