2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H58N6O9 — CID 11707547

About 2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11707547) has the molecular formula C38H58N6O9 and a molecular weight of 742.92 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11707547
• Molecular Formula: C38H58N6O9
• Molecular Weight: 742.92 g/mol
• Exact Mass: 742.43
• IUPAC Name: 2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C38H58N6O9/c1-11-15-25(30(46)33(48)39-19-27(45)41-28(34(49)43(9)10)23-16-13-12-14-17-23)40-32(47)29-24-18-38(7,8)53-26(24)20-44(29)35(50)31(37(4,5)6)42-36(51)52-21-22(2)3/h12-14,16-17,22,24-26,28-29,31H,11,15,18-21H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t24-,25?,26-,28-,29-,31+/m0/s1
• InChIKey: MGSVVADKJYNHMZ-ONDVBNBYSA-N
• XLogP: 2.09
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.92
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11707547) is 2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1[C@H]2CC(C)(C)O[C@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MGSVVADKJYNHMZ-ONDVBNBYSA-N. The full InChI is InChI=1S/C38H58N6O9/c1-11-15-25(30(46)33(48)39-19-27(45)41-28(34(49)43(9)10)23-16-13-12-14-17-23)40-32(47)29-24-18-38(7,8)53-26(24)20-44(29)35(50)31(37(4,5)6)42-36(51)52-21-22(2)3/h12-14,16-17,22,24-26,28-29,31H,11,15,18-21H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t24-,25?,26-,28-,29-,31+/m0/s1.

What are the key properties of 2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 742.92 g/mol, XLogP of 2.09, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11707547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).