tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate

C24H35F5N4O7 — CID 87982748

IUPACtert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H35F5N4O7/c1-11(2)15(16(34)17(35)23(25,26)24(27,28)29)32-19(37)14-9-8-10-33(14)20(38)13(4)30-18(36)12(3)31-21(39)40-22(5,6)7/h11-15H,8-10H2,1-7H3,(H,30,36)(H,31,39)(H,32,37)/t12-,13-,14-,15-/m0/s1
InChIKeyQBNHQQCQUVSHRR-AJNGGQMLSA-N
MW586.56 g/mol
LogP1.87
Rot. Bonds10

About tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 87982748) has the molecular formula C24H35F5N4O7 and a molecular weight of 586.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate
PubChem CID87982748
Molecular FormulaC24H35F5N4O7
Molecular Weight586.56 g/mol
Exact Mass586.24
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H35F5N4O7/c1-11(2)15(16(34)17(35)23(25,26)24(27,28)29)32-19(37)14-9-8-10-33(14)20(38)13(4)30-18(36)12(3)31-21(39)40-22(5,6)7/h11-15H,8-10H2,1-7H3,(H,30,36)(H,31,39)(H,32,37)/t12-,13-,14-,15-/m0/s1
InChIKeyQBNHQQCQUVSHRR-AJNGGQMLSA-N
XLogP1.87
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.56
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydroxy-[(1R)-2-methyl-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propyl]-oxophosphanium
CID 42626882
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(5,5,6,6,6-pentafluoro-2-methyl-4-oxohex-2-en-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 10436464
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 73355884
tert-butyl N-[(2R)-1-[(2R)-2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 118327184
tert-butyl N-[(2S)-1-[(2R)-2-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 124718139
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 7289325
ethyl N-methyl-N-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]carbamate
CID 54384473
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67726436
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 175941092
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 14503296

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate (CID 87982748) is tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is QBNHQQCQUVSHRR-AJNGGQMLSA-N. The full InChI is InChI=1S/C24H35F5N4O7/c1-11(2)15(16(34)17(35)23(25,26)24(27,28)29)32-19(37)14-9-8-10-33(14)20(38)13(4)30-18(36)12(3)31-21(39)40-22(5,6)7/h11-15H,8-10H2,1-7H3,(H,30,36)(H,31,39)(H,32,37)/t12-,13-,14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 586.56 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 87982748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).