2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H58N6O8 — CID 163881735

About 2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 163881735) has the molecular formula C39H58N6O8 and a molecular weight of 738.93 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163881735
• Molecular Formula: C39H58N6O8
• Molecular Weight: 738.93 g/mol
• Exact Mass: 738.43
• IUPAC Name: 2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC[C@@H](NC(=O)[C@@H]1[C@H]2C3CC[C@H](C3)C2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C39H58N6O8/c1-9-13-27(32(47)35(49)40-19-28(46)42-30(36(50)44(7)8)23-14-11-10-12-15-23)41-34(48)31-29-25-17-16-24(18-25)26(29)20-45(31)37(51)33(39(4,5)6)43-38(52)53-21-22(2)3/h10-12,14-15,22,24-27,29-31,33H,9,13,16-21H2,1-8H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t24-,25?,26?,27-,29+,30?,31+,33-/m1/s1
• InChIKey: PTUSUDUGGYDJKS-NJAUCSEXSA-N
• XLogP: 2.57
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.93
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 163881735) is 2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC[C@@H](NC(=O)[C@@H]1[C@H]2C3CC[C@H](C3)C2CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PTUSUDUGGYDJKS-NJAUCSEXSA-N. The full InChI is InChI=1S/C39H58N6O8/c1-9-13-27(32(47)35(49)40-19-28(46)42-30(36(50)44(7)8)23-14-11-10-12-15-23)41-34(48)31-29-25-17-16-24(18-25)26(29)20-45(31)37(51)33(39(4,5)6)43-38(52)53-21-22(2)3/h10-12,14-15,22,24-27,29-31,33H,9,13,16-21H2,1-8H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t24-,25?,26?,27-,29+,30?,31+,33-/m1/s1.

What are the key properties of 2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 738.93 g/mol, XLogP of 2.57, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(2S)-1-[(2S,3S,7R)-3-[[(3R)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163881735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).