2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C27H46N6O9 — CID 58605504

About 2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58605504) has the molecular formula C27H46N6O9 and a molecular weight of 598.70 g/mol. Its IUPAC name is 2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58605504
• Molecular Formula: C27H46N6O9
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.33
• IUPAC Name: 2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(CCO)C(N)=O
• InChI: InChI=1S/C27H46N6O9/c1-6-8-17(22(36)25(39)29-13-20(35)30-18(10-12-34)23(28)37)31-24(38)19-9-7-11-33(19)26(40)21(16(4)5)32-27(41)42-14-15(2)3/h15-19,21,34H,6-14H2,1-5H3,(H2,28,37)(H,29,39)(H,30,35)(H,31,38)(H,32,41)/t17?,18?,19-,21?/m0/s1
• InChIKey: QVLZKVOOXHMEOR-FCOWATRHSA-N
• XLogP: -1.29
• TPSA: 226.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	6
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-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58605504) is 2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(CCO)C(N)=O.

What is the InChIKey of 2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QVLZKVOOXHMEOR-FCOWATRHSA-N. The full InChI is InChI=1S/C27H46N6O9/c1-6-8-17(22(36)25(39)29-13-20(35)30-18(10-12-34)23(28)37)31-24(38)19-9-7-11-33(19)26(40)21(16(4)5)32-27(41)42-14-15(2)3/h15-19,21,34H,6-14H2,1-5H3,(H2,28,37)(H,29,39)(H,30,35)(H,31,38)(H,32,41)/t17?,18?,19-,21?/m0/s1.

What are the key properties of 2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 598.70 g/mol, XLogP of -1.29, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-[(2S)-2-[[1-[[2-[(1-amino-4-hydroxy-1-oxobutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58605504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).