2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C36H62N6O9 — CID 58605180

IUPAC2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(N)=O
InChIInChI=1S/C36H62N6O9/c1-8-10-17-26(31(37)45)39-28(43)19-38-33(47)30(44)25(14-9-2)40-32(46)27-18-24(51-36(5,6)7)20-42(27)34(48)29(23-15-12-11-13-16-23)41-35(49)50-21-22(3)4/h22-27,29H,8-21H2,1-7H3,(H2,37,45)(H,38,47)(H,39,43)(H,40,46)(H,41,49)/t24-,25?,26?,27+,29?/m1/s1
InChIKeyKVKQDEGVJVDUOG-MUHRGHJWSA-N
MW722.92 g/mol
LogP2.23
Rot. Bonds19

About 2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58605180) has the molecular formula C36H62N6O9 and a molecular weight of 722.92 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID58605180
Molecular FormulaC36H62N6O9
Molecular Weight722.92 g/mol
Exact Mass722.46
IUPAC Name2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(N)=O
InChIInChI=1S/C36H62N6O9/c1-8-10-17-26(31(37)45)39-28(43)19-38-33(47)30(44)25(14-9-2)40-32(46)27-18-24(51-36(5,6)7)20-42(27)34(48)29(23-15-12-11-13-16-23)41-35(49)50-21-22(3)4/h22-27,29H,8-21H2,1-7H3,(H2,37,45)(H,38,47)(H,39,43)(H,40,46)(H,41,49)/t24-,25?,26?,27+,29?/m1/s1
InChIKeyKVKQDEGVJVDUOG-MUHRGHJWSA-N
XLogP2.23
TPSA215.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.92
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of 2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58605180) is 2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCCC(NC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(N)=O.
What is the InChIKey of 2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is KVKQDEGVJVDUOG-MUHRGHJWSA-N. The full InChI is InChI=1S/C36H62N6O9/c1-8-10-17-26(31(37)45)39-28(43)19-38-33(47)30(44)25(14-9-2)40-32(46)27-18-24(51-36(5,6)7)20-42(27)34(48)29(23-15-12-11-13-16-23)41-35(49)50-21-22(3)4/h22-27,29H,8-21H2,1-7H3,(H2,37,45)(H,38,47)(H,39,43)(H,40,46)(H,41,49)/t24-,25?,26?,27+,29?/m1/s1.
What are the key properties of 2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 722.92 g/mol, XLogP of 2.23, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-[(2S,4R)-2-[[1-[[2-[(1-amino-1-oxohexan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58605180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).