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

C18H33N5O3 — CID 57341817

IUPAC(2S)-1-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](N)C(=O)N1CCC[C@H](NCC(=O)N2CCC[C@H]2C(N)=O)C1
InChIInChI=1S/C18H33N5O3/c1-12(2)9-14(19)18(26)22-7-3-5-13(11-22)21-10-16(24)23-8-4-6-15(23)17(20)25/h12-15,21H,3-11,19H2,1-2H3,(H2,20,25)/t13-,14-,15-/m0/s1
InChIKeyZURLDVXRDRWIIV-KKUMJFAQSA-N
MW367.49 g/mol
LogP-0.58
Rot. Bonds7

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

(2S)-1-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 57341817) has the molecular formula C18H33N5O3 and a molecular weight of 367.49 g/mol. Its IUPAC name is (2S)-1-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID57341817
Molecular FormulaC18H33N5O3
Molecular Weight367.49 g/mol
Exact Mass367.26
IUPAC Name(2S)-1-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](N)C(=O)N1CCC[C@H](NCC(=O)N2CCC[C@H]2C(N)=O)C1
InChIInChI=1S/C18H33N5O3/c1-12(2)9-14(19)18(26)22-7-3-5-13(11-22)21-10-16(24)23-8-4-6-15(23)17(20)25/h12-15,21H,3-11,19H2,1-2H3,(H2,20,25)/t13-,14-,15-/m0/s1
InChIKeyZURLDVXRDRWIIV-KKUMJFAQSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide (CID 57341817) is (2S)-1-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](N)C(=O)N1CCC[C@H](NCC(=O)N2CCC[C@H]2C(N)=O)C1.
What is the InChIKey of (2S)-1-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is ZURLDVXRDRWIIV-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H33N5O3/c1-12(2)9-14(19)18(26)22-7-3-5-13(11-22)21-10-16(24)23-8-4-6-15(23)17(20)25/h12-15,21H,3-11,19H2,1-2H3,(H2,20,25)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]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-[2-[[(3S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 57341817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).