tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C24H42N4O5 — CID 155565029

IUPACtert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESC=CCN(C)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C24H42N4O5/c1-10-13-27(9)21(30)18(15(2)3)25-20(29)17-12-11-14-28(17)22(31)19(16(4)5)26-23(32)33-24(6,7)8/h10,15-19H,1,11-14H2,2-9H3,(H,25,29)(H,26,32)/t17-,18?,19-/m0/s1
InChIKeyPXDVZBHGVVDZJB-JVUMBYKBSA-N
MW466.62 g/mol
LogP2.31
Rot. Bonds9

About tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 155565029) has the molecular formula C24H42N4O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID155565029
Molecular FormulaC24H42N4O5
Molecular Weight466.62 g/mol
Exact Mass466.32
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESC=CCN(C)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C24H42N4O5/c1-10-13-27(9)21(30)18(15(2)3)25-20(29)17-12-11-14-28(17)22(31)19(16(4)5)26-23(32)33-24(6,7)8/h10,15-19H,1,11-14H2,2-9H3,(H,25,29)(H,26,32)/t17-,18?,19-/m0/s1
InChIKeyPXDVZBHGVVDZJB-JVUMBYKBSA-N
XLogP2.31
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-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

{1-[1-(2-Carbamoyl-pyrrolidine-1-carbonyl)-3-methyl-butylcarbamoyl]-2-methyl-propyl}-carbamic acid tert-butyl ester
CID 653132
2-[1-(1-Carbamoyl-ethylcarbamoyl)-2-methyl-propylcarbamoyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 655333
{1-[1-(2-Carbamoyl-pyrrolidine-1-carbonyl)-2-methyl-butylcarbamoyl]-2-methyl-butyl}-carbamic acid tert-butyl ester
CID 651588
2-[1-(Carbamoylmethyl-carbamoyl)-3-methyl-butylcarbamoyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 656029
{1-[1-(2-Carbamoyl-pyrrolidine-1-carbonyl)-2-methyl-propylcarbamoyl]-3-methyl-butyl}-carbamic acid tert-butyl ester
CID 648244
Ac-Pro-Leu-Lys(Boc)-NH2
CID 155537826
Boc-Val-Pro-DL-Val-CONH2
CID 155547923
tert-butyl N-[(2S)-1-[(2S)-2-[[1-[ethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155549651
tert-butyl N-[(2S)-1-[(2S)-2-[[1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155558512
Boc-Val-Pro-DL-Val-NMe2
CID 155568893
tert-butyl N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 3103066
Boc-Pro-Leu-Gly-NH2
CID 7205285

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 155565029) is tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is C=CCN(C)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is PXDVZBHGVVDZJB-JVUMBYKBSA-N. The full InChI is InChI=1S/C24H42N4O5/c1-10-13-27(9)21(30)18(15(2)3)25-20(29)17-12-11-14-28(17)22(31)19(16(4)5)26-23(32)33-24(6,7)8/h10,15-19H,1,11-14H2,2-9H3,(H,25,29)(H,26,32)/t17-,18?,19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 466.62 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-[(2S)-2-[[3-methyl-1-[methyl(prop-2-enyl)amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155565029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).