(2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C18H30N4O3 — CID 15513257

IUPAC(2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H]1CCN(C(=O)[C@@H]2CCCN2)[C@@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C18H30N4O3/c1-11(2)12-7-10-22(17(24)13-5-3-8-20-13)15(12)18(25)21-9-4-6-14(21)16(19)23/h11-15,20H,3-10H2,1-2H3,(H2,19,23)/t12-,13+,14+,15+/m1/s1
InChIKeyBVPDKCRRRRHUPI-QPSCCSFWSA-N
MW350.46 g/mol
LogP0.09
Rot. Bonds4

About (2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 15513257) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID15513257
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name(2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H]1CCN(C(=O)[C@@H]2CCCN2)[C@@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C18H30N4O3/c1-11(2)12-7-10-22(17(24)13-5-3-8-20-13)15(12)18(25)21-9-4-6-14(21)16(19)23/h11-15,20H,3-10H2,1-2H3,(H2,19,23)/t12-,13+,14+,15+/m1/s1
InChIKeyBVPDKCRRRRHUPI-QPSCCSFWSA-N
XLogP0.09
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 15513257) is (2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is CC(C)[C@H]1CCN(C(=O)[C@@H]2CCCN2)[C@@H]1C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is BVPDKCRRRRHUPI-QPSCCSFWSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-11(2)12-7-10-22(17(24)13-5-3-8-20-13)15(12)18(25)21-9-4-6-14(21)16(19)23/h11-15,20H,3-10H2,1-2H3,(H2,19,23)/t12-,13+,14+,15+/m1/s1.
What are the key properties of (2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 350.46 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,3R)-3-propan-2-yl-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15513257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).