(2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

C23H37F3N4O5 — CID 73348743

IUPAC(2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCCCN(CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)C(C)=O
InChIInChI=1S/C23H37F3N4O5/c1-7-10-29(15(6)31)12-17(32)27-19(14(4)5)22(35)30-11-8-9-16(30)21(34)28-18(13(2)3)20(33)23(24,25)26/h13-14,16,18-19H,7-12H2,1-6H3,(H,27,32)(H,28,34)/t16-,18-,19-/m0/s1
InChIKeyVCHZQMARTJNBML-WDSOQIARSA-N
MW506.57 g/mol
LogP1.65
Rot. Bonds11

About (2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 73348743) has the molecular formula C23H37F3N4O5 and a molecular weight of 506.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
PubChem CID73348743
Molecular FormulaC23H37F3N4O5
Molecular Weight506.57 g/mol
Exact Mass506.27
IUPAC Name(2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
SMILESCCCN(CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)C(C)=O
InChIInChI=1S/C23H37F3N4O5/c1-7-10-29(15(6)31)12-17(32)27-19(14(4)5)22(35)30-11-8-9-16(30)21(34)28-18(13(2)3)20(33)23(24,25)26/h13-14,16,18-19H,7-12H2,1-6H3,(H,27,32)(H,28,34)/t16-,18-,19-/m0/s1
InChIKeyVCHZQMARTJNBML-WDSOQIARSA-N
XLogP1.65
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

Melanostatin
CID 92910
Elastins
CID 439221
ZD-8321
CID 9910174
L-Alanyl-L-valyl-L-prolyl-L-isoleucinamide
CID 23646361
Acetyl-Pro-Ala-Pro-Ala-trifluoro methane
CID 44353385
Acetyl-Ala-Ala-Pro-Ala-trifluromethane
CID 44353386
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(2-ethylbutyl)pyrrolidine-2-carboxamide
CID 11417324
{(S)-2-Methyl-1-[(S)-2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid methyl ester
CID 11796530
N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 3896043
Pareptide
CID 10086055
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 11450670
(2S)-1-[(2S)-2-(Dimethylcarbamoylamino)-3-methylbutanoyl]-N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 10005629

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 73348743) is (2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is CCCN(CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)C(C)=O.
What is the InChIKey of (2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is VCHZQMARTJNBML-WDSOQIARSA-N. The full InChI is InChI=1S/C23H37F3N4O5/c1-7-10-29(15(6)31)12-17(32)27-19(14(4)5)22(35)30-11-8-9-16(30)21(34)28-18(13(2)3)20(33)23(24,25)26/h13-14,16,18-19H,7-12H2,1-6H3,(H,27,32)(H,28,34)/t16-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 1.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[2-[acetyl(propyl)amino]acetyl]amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73348743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).