methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate

C27H47N3O6 — CID 165393746

IUPACmethyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate
SMILESCOC(=O)C(O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](CC(C)C)CCN1C(=O)[C@@H](NC(=O)C(C)C)C(C)(C)C
InChIInChI=1S/C27H47N3O6/c1-15(2)13-18-11-12-30(25(34)22(27(5,6)7)29-23(32)16(3)4)20(18)24(33)28-19(14-17-9-10-17)21(31)26(35)36-8/h15-22,31H,9-14H2,1-8H3,(H,28,33)(H,29,32)/t18-,19?,20+,21?,22-/m1/s1
InChIKeyRFIMQGRQKMSQBA-UMQHGBHDSA-N
MW509.69 g/mol
LogP2.26
Rot. Bonds11

About methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate

methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate (PubChem CID 165393746) has the molecular formula C27H47N3O6 and a molecular weight of 509.69 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate
PubChem CID165393746
Molecular FormulaC27H47N3O6
Molecular Weight509.69 g/mol
Exact Mass509.35
IUPAC Namemethyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate
SMILESCOC(=O)C(O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](CC(C)C)CCN1C(=O)[C@@H](NC(=O)C(C)C)C(C)(C)C
InChIInChI=1S/C27H47N3O6/c1-15(2)13-18-11-12-30(25(34)22(27(5,6)7)29-23(32)16(3)4)20(18)24(33)28-19(14-17-9-10-17)21(31)26(35)36-8/h15-22,31H,9-14H2,1-8H3,(H,28,33)(H,29,32)/t18-,19?,20+,21?,22-/m1/s1
InChIKeyRFIMQGRQKMSQBA-UMQHGBHDSA-N
XLogP2.26
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.69
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate with MolForge

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Related Compounds

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 162598979
(2S,3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 143360221
tert-butyl N-[(2S)-1-[(2S,3R)-2-[[1-cyclobutyl-3-hydroxy-4-oxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143104262
methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4-cyclobutyl-2-hydroxybutanoate
CID 58605979
(3S,3aS,6aR)-2-[(2S)-2-(carbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-3-hydroxy-4-oxo-4-(prop-2-enylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 143361143
(2S,3S)-N-(4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-3-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 174354550
(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-[cyclopropyl(phenyl)methoxy]-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-1-en-2-yl)pyrrolidine-2-carboxamide
CID 143101957
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 161479942
(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143102635
tert-butyl N-[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 163514664
[(2S)-1-[(2S,3R)-2-carbamoyl-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 131996811
(1R,2S,5S)-N-[4-(azetidin-1-yl)-1-cyclopropyl-3,4-dioxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170774503

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate (CID 165393746) is methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate is COC(=O)C(O)C(CC1CC1)NC(=O)[C@@H]1[C@@H](CC(C)C)CCN1C(=O)[C@@H](NC(=O)C(C)C)C(C)(C)C.
What is the InChIKey of methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate?
The InChIKey is RFIMQGRQKMSQBA-UMQHGBHDSA-N. The full InChI is InChI=1S/C27H47N3O6/c1-15(2)13-18-11-12-30(25(34)22(27(5,6)7)29-23(32)16(3)4)20(18)24(33)28-19(14-17-9-10-17)21(31)26(35)36-8/h15-22,31H,9-14H2,1-8H3,(H,28,33)(H,29,32)/t18-,19?,20+,21?,22-/m1/s1.
What are the key properties of methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate?
methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate has a molecular weight of 509.69 g/mol, XLogP of 2.26, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-3-[[(2S,3S)-1-[(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carbonyl]amino]-2-hydroxybutanoate is sourced from PubChem (CID 165393746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).