(2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide

C18H33N5O3 — CID 57341460

IUPAC(2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](N)C(=O)NCC(=O)N1CCC[C@@H](N2CCC[C@H]2C(N)=O)C1
InChIInChI=1S/C18H33N5O3/c1-12(2)9-14(19)18(26)21-10-16(24)22-7-3-5-13(11-22)23-8-4-6-15(23)17(20)25/h12-15H,3-11,19H2,1-2H3,(H2,20,25)(H,21,26)/t13-,14+,15+/m1/s1
InChIKeyNYZFQHVTHPXIAU-ILXRZTDVSA-N
MW367.49 g/mol
LogP-0.58
Rot. Bonds7

About (2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 57341460) has the molecular formula C18H33N5O3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide
PubChem CID57341460
Molecular FormulaC18H33N5O3
Molecular Weight367.49 g/mol
Exact Mass367.26
IUPAC Name(2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](N)C(=O)NCC(=O)N1CCC[C@@H](N2CCC[C@H]2C(N)=O)C1
InChIInChI=1S/C18H33N5O3/c1-12(2)9-14(19)18(26)21-10-16(24)22-7-3-5-13(11-22)23-8-4-6-15(23)17(20)25/h12-15H,3-11,19H2,1-2H3,(H2,20,25)(H,21,26)/t13-,14+,15+/m1/s1
InChIKeyNYZFQHVTHPXIAU-ILXRZTDVSA-N
XLogP-0.58
TPSA121.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Melanostatin
CID 92910
Gancidin W
CID 7074739
Elastins
CID 439221
3-Isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 102892
Posatirelin
CID 71230
Cyclo(glycyl-L-leucyl)
CID 927723
Cyclo(L-leucyl-L-leucyl)
CID 192731
Cyclo(leucylglycine)
CID 2902
cyclo(L-Pro-L-Val)
CID 6992261
Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-
CID 98951
Cyclo(alanyl-leucyl)
CID 13879946
(2S)-aminobutyryl-L-proline isobutylamide
CID 11499834

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide (CID 57341460) is (2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide is CC(C)C[C@H](N)C(=O)NCC(=O)N1CCC[C@@H](N2CCC[C@H]2C(N)=O)C1.
What is the InChIKey of (2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is NYZFQHVTHPXIAU-ILXRZTDVSA-N. The full InChI is InChI=1S/C18H33N5O3/c1-12(2)9-14(19)18(26)21-10-16(24)22-7-3-5-13(11-22)23-8-4-6-15(23)17(20)25/h12-15H,3-11,19H2,1-2H3,(H2,20,25)(H,21,26)/t13-,14+,15+/m1/s1.
What are the key properties of (2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 367.49 g/mol, XLogP of -0.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-1-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]piperidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57341460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).