(2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one

C19H32N4O3S — CID 122169855

IUPAC(2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one
SMILESCC(C)C[C@H](C(=O)N1CCCN(S(=O)(=O)N2CCCC2)CC1)n1cccc1
InChIInChI=1S/C19H32N4O3S/c1-17(2)16-18(20-8-3-4-9-20)19(24)21-10-7-13-23(15-14-21)27(25,26)22-11-5-6-12-22/h3-4,8-9,17-18H,5-7,10-16H2,1-2H3/t18-/m1/s1
InChIKeyZDORWLJHDNOMPY-GOSISDBHSA-N
MW396.56 g/mol
LogP1.95
Rot. Bonds6

About (2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one

(2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one (PubChem CID 122169855) has the molecular formula C19H32N4O3S and a molecular weight of 396.56 g/mol. Its IUPAC name is (2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one.

Molecular Properties

Compound Name(2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one
PubChem CID122169855
Molecular FormulaC19H32N4O3S
Molecular Weight396.56 g/mol
Exact Mass396.22
IUPAC Name(2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one
SMILESCC(C)C[C@H](C(=O)N1CCCN(S(=O)(=O)N2CCCC2)CC1)n1cccc1
InChIInChI=1S/C19H32N4O3S/c1-17(2)16-18(20-8-3-4-9-20)19(24)21-10-7-13-23(15-14-21)27(25,26)22-11-5-6-12-22/h3-4,8-9,17-18H,5-7,10-16H2,1-2H3/t18-/m1/s1
InChIKeyZDORWLJHDNOMPY-GOSISDBHSA-N
XLogP1.95
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one?
The IUPAC name of (2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one (CID 122169855) is (2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one.
What is the SMILES notation for (2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one?
The canonical SMILES for (2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one is CC(C)C[C@H](C(=O)N1CCCN(S(=O)(=O)N2CCCC2)CC1)n1cccc1.
What is the InChIKey of (2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one?
The InChIKey is ZDORWLJHDNOMPY-GOSISDBHSA-N. The full InChI is InChI=1S/C19H32N4O3S/c1-17(2)16-18(20-8-3-4-9-20)19(24)21-10-7-13-23(15-14-21)27(25,26)22-11-5-6-12-22/h3-4,8-9,17-18H,5-7,10-16H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one?
(2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one has a molecular weight of 396.56 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-1-(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)-2-pyrrol-1-ylpentan-1-one is sourced from PubChem (CID 122169855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).