(1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane

About (1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane

(1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 58253858) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is (1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name	(1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID	58253858
Molecular Formula	C21H28N6O4S
Molecular Weight	460.56 g/mol
Exact Mass	460.19
IUPAC Name	(1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILES	C[C@@H](c1ccc(NS(=O)O)cc1)N1C(=O)[C@H]2C[C@@H]1CN2C[C@H](N)C(=O)N1CCC[C@H]1C#N
InChI	InChI=1S/C21H28N6O4S/c1-13(14-4-6-15(7-5-14)24-32(30)31)27-17-9-19(21(27)29)25(11-17)12-18(23)20(28)26-8-2-3-16(26)10-22/h4-7,13,16-19,24H,2-3,8-9,11-12,23H2,1H3,(H,30,31)/t13-,16-,17+,18-,19+/m0/s1
InChIKey	KJNFHRGTFAHSSR-NUBKLNGGSA-N
XLogP	0.42
TPSA	143.00 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.56
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane?

The IUPAC name of (1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane (CID 58253858) is (1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane.

What is the SMILES notation for (1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane?

The canonical SMILES for (1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane is C[C@@H](c1ccc(NS(=O)O)cc1)N1C(=O)[C@H]2C[C@@H]1CN2C[C@H](N)C(=O)N1CCC[C@H]1C#N.

What is the InChIKey of (1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane?

The InChIKey is KJNFHRGTFAHSSR-NUBKLNGGSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-13(14-4-6-15(7-5-14)24-32(30)31)27-17-9-19(21(27)29)25(11-17)12-18(23)20(28)26-8-2-3-16(26)10-22/h4-7,13,16-19,24H,2-3,8-9,11-12,23H2,1H3,(H,30,31)/t13-,16-,17+,18-,19+/m0/s1.

What are the key properties of (1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane?

(1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 460.56 g/mol, XLogP of 0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R)-5-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]-3-oxo-2-[(1S)-1-[4-(sulfinoamino)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 58253858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).