tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide

C28H47N5O5 — CID 145496771

IUPACtert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide
SMILESCC(NC=O)c1ccccc1.CC[C@H](C)C(NC(=O)CN(C)C(=O)OC(C)(C)C)C(=O)N1CC(N)CC1C
InChIInChI=1S/C19H36N4O4.C9H11NO/c1-8-12(2)16(17(25)23-10-14(20)9-13(23)3)21-15(24)11-22(7)18(26)27-19(4,5)6;1-8(10-7-11)9-5-3-2-4-6-9/h12-14,16H,8-11,20H2,1-7H3,(H,21,24);2-8H,1H3,(H,10,11)/t12-,13?,14?,16?;/m0./s1
InChIKeyZGGOBYHWEICRFL-UTYIDAPNSA-N
MW533.71 g/mol
LogP2.83
Rot. Bonds9

About tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide

tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide (PubChem CID 145496771) has the molecular formula C28H47N5O5 and a molecular weight of 533.71 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide
PubChem CID145496771
Molecular FormulaC28H47N5O5
Molecular Weight533.71 g/mol
Exact Mass533.36
IUPAC Nametert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide
SMILESCC(NC=O)c1ccccc1.CC[C@H](C)C(NC(=O)CN(C)C(=O)OC(C)(C)C)C(=O)N1CC(N)CC1C
InChIInChI=1S/C19H36N4O4.C9H11NO/c1-8-12(2)16(17(25)23-10-14(20)9-13(23)3)21-15(24)11-22(7)18(26)27-19(4,5)6;1-8(10-7-11)9-5-3-2-4-6-9/h12-14,16H,8-11,20H2,1-7H3,(H,21,24);2-8H,1H3,(H,10,11)/t12-,13?,14?,16?;/m0./s1
InChIKeyZGGOBYHWEICRFL-UTYIDAPNSA-N
XLogP2.83
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide with MolForge

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Related Compounds

tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide
CID 143537833
tert-butyl 4-amino-2-methylpyrrolidine-1-carboxylate;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide
CID 145496732
tert-butyl N-methyl-N-[2-oxo-2-[[1-oxo-1-[2-[(2-phenylethylamino)methyl]pyrrolidin-1-yl]-3-prop-2-ynoxybutan-2-yl]amino]ethyl]carbamate;ethane
CID 143447852
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
2-(3,3-dimethylbutanoylamino)-3-methyl-N-(1-phenylethyl)pentanamide
CID 42703986
tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 119039832
(2S)-1-[(2S,3R)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 40825828
tert-butyl N-[(Z,2S)-3-[[1-(4-amino-2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]hex-3-en-2-yl]-N-methylcarbamate;methanamine;N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 145496741
1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one
CID 139477179
benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate
CID 100954368
(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159
2-methyl-4-[3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 4539298

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide?
The IUPAC name of tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide (CID 145496771) is tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide.
What is the SMILES notation for tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide?
The canonical SMILES for tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide is CC(NC=O)c1ccccc1.CC[C@H](C)C(NC(=O)CN(C)C(=O)OC(C)(C)C)C(=O)N1CC(N)CC1C.
What is the InChIKey of tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide?
The InChIKey is ZGGOBYHWEICRFL-UTYIDAPNSA-N. The full InChI is InChI=1S/C19H36N4O4.C9H11NO/c1-8-12(2)16(17(25)23-10-14(20)9-13(23)3)21-15(24)11-22(7)18(26)27-19(4,5)6;1-8(10-7-11)9-5-3-2-4-6-9/h12-14,16H,8-11,20H2,1-7H3,(H,21,24);2-8H,1H3,(H,10,11)/t12-,13?,14?,16?;/m0./s1.
What are the key properties of tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide?
tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide has a molecular weight of 533.71 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3S)-1-(4-amino-2-methylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;N-(1-phenylethyl)formamide is sourced from PubChem (CID 145496771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).