2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C45H58N8O9 — CID 58605516

About 2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58605516) has the molecular formula C45H58N8O9 and a molecular weight of 855.01 g/mol. Its IUPAC name is 2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58605516
• Molecular Formula: C45H58N8O9
• Molecular Weight: 855.01 g/mol
• Exact Mass: 854.43
• IUPAC Name: 2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1C[C@H](NC(=O)Nc2cccc3ccccc23)CN1C(=O)[C@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C45H58N8O9/c1-4-14-34(39(55)42(58)47-24-36(54)51-37(40(46)56)29-16-7-5-8-17-29)49-41(57)35-23-31(48-44(60)50-33-22-13-20-28-15-11-12-21-32(28)33)25-53(35)43(59)38(30-18-9-6-10-19-30)52-45(61)62-26-27(2)3/h5,7-8,11-13,15-17,20-22,27,30-31,34-35,37-38H,4,6,9-10,14,18-19,23-26H2,1-3H3,(H2,46,56)(H,47,58)(H,49,57)(H,51,54)(H,52,61)(H2,48,50,60)/t31-,34?,35?,37+,38+/m0/s1
• InChIKey: JSDWTBGBUWAVLE-ZWFCEDGBSA-N
• XLogP: 3.57
• TPSA: 247.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.01
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	7
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-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58605516) is 2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)C1C[C@H](NC(=O)Nc2cccc3ccccc23)CN1C(=O)[C@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](C(N)=O)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is JSDWTBGBUWAVLE-ZWFCEDGBSA-N. The full InChI is InChI=1S/C45H58N8O9/c1-4-14-34(39(55)42(58)47-24-36(54)51-37(40(46)56)29-16-7-5-8-17-29)49-41(57)35-23-31(48-44(60)50-33-22-13-20-28-15-11-12-21-32(28)33)25-53(35)43(59)38(30-18-9-6-10-19-30)52-45(61)62-26-27(2)3/h5,7-8,11-13,15-17,20-22,27,30-31,34-35,37-38H,4,6,9-10,14,18-19,23-26H2,1-3H3,(H2,46,56)(H,47,58)(H,49,57)(H,51,54)(H,52,61)(H2,48,50,60)/t31-,34?,35?,37+,38+/m0/s1.

What are the key properties of 2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 855.01 g/mol, XLogP of 3.57, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1R)-2-[(4S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylcarbamoylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58605516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).