(2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide

C34H56N6O6 — CID 143102242

About (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide

(2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide (PubChem CID 143102242) has the molecular formula C34H56N6O6 and a molecular weight of 644.86 g/mol. Its IUPAC name is (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide
• PubChem CID: 143102242
• Molecular Formula: C34H56N6O6
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.43
• IUPAC Name: (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide
• SMILES: C=CN(CCC)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)(C)CC)[C@H]1C(=O)NC(CC1C=C1)C(=O)C(N)=O)C(C)(C)C)C(C)C
• InChI: InChI=1S/C34H56N6O6/c1-11-17-39(13-3)30(44)24(20(4)5)37-32(46)38-27(33(6,7)8)31(45)40-18-16-22(34(9,10)12-2)25(40)29(43)36-23(19-21-14-15-21)26(41)28(35)42/h13-15,20-25,27H,3,11-12,16-19H2,1-2,4-10H3,(H2,35,42)(H,36,43)(H2,37,38,46)/t22-,23?,24-,25-,27+/m0/s1
• InChIKey: ZVPOJFYRKOGKSQ-VJFXSFEUSA-N
• XLogP: 2.88
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide (CID 143102242) is (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide is C=CN(CCC)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)(C)CC)[C@H]1C(=O)NC(CC1C=C1)C(=O)C(N)=O)C(C)(C)C)C(C)C.

What is the InChIKey of (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide?

The InChIKey is ZVPOJFYRKOGKSQ-VJFXSFEUSA-N. The full InChI is InChI=1S/C34H56N6O6/c1-11-17-39(13-3)30(44)24(20(4)5)37-32(46)38-27(33(6,7)8)31(45)40-18-16-22(34(9,10)12-2)25(40)29(43)36-23(19-21-14-15-21)26(41)28(35)42/h13-15,20-25,27H,3,11-12,16-19H2,1-2,4-10H3,(H2,35,42)(H,36,43)(H2,37,38,46)/t22-,23?,24-,25-,27+/m0/s1.

What are the key properties of (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide?

(2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 644.86 g/mol, XLogP of 2.88, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-(4-amino-1-cycloprop-2-en-1-yl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[ethenyl(propyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylbutan-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143102242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).