(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane

C28H36N4S2 — CID 162010647

IUPAC(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane
SMILESCC(C)[C@H](N)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5)C4)cc3)cc2)C1.S.S
InChIInChI=1S/C28H32N4.2H2S/c1-18(2)28(29)27-15-24(17-32-27)22-11-7-20(8-12-22)19-5-9-21(10-6-19)23-14-26(31-16-23)25-4-3-13-30-25;;/h5-12,16-18,25,28,30H,3-4,13-15,29H2,1-2H3;2*1H2/t25-,28-;;/m0../s1
InChIKeyYTKRRJYMMDOQMT-XTUPZCHSSA-N
MW492.76 g/mol
LogP5.69
Rot. Bonds6

About (1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane

(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane (PubChem CID 162010647) has the molecular formula C28H36N4S2 and a molecular weight of 492.76 g/mol. Its IUPAC name is (1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane.

Molecular Properties

Compound Name(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane
PubChem CID162010647
Molecular FormulaC28H36N4S2
Molecular Weight492.76 g/mol
Exact Mass492.24
IUPAC Name(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane
SMILESCC(C)[C@H](N)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5)C4)cc3)cc2)C1.S.S
InChIInChI=1S/C28H32N4.2H2S/c1-18(2)28(29)27-15-24(17-32-27)22-11-7-20(8-12-22)19-5-9-21(10-6-19)23-14-26(31-16-23)25-4-3-13-30-25;;/h5-12,16-18,25,28,30H,3-4,13-15,29H2,1-2H3;2*1H2/t25-,28-;;/m0../s1
InChIKeyYTKRRJYMMDOQMT-XTUPZCHSSA-N
XLogP5.69
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.76
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane?
The IUPAC name of (1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane (CID 162010647) is (1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane.
What is the SMILES notation for (1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane?
The canonical SMILES for (1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane is CC(C)[C@H](N)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5)C4)cc3)cc2)C1.S.S.
What is the InChIKey of (1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane?
The InChIKey is YTKRRJYMMDOQMT-XTUPZCHSSA-N. The full InChI is InChI=1S/C28H32N4.2H2S/c1-18(2)28(29)27-15-24(17-32-27)22-11-7-20(8-12-22)19-5-9-21(10-6-19)23-14-26(31-16-23)25-4-3-13-30-25;;/h5-12,16-18,25,28,30H,3-4,13-15,29H2,1-2H3;2*1H2/t25-,28-;;/m0../s1.
What are the key properties of (1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane?
(1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane has a molecular weight of 492.76 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]propan-1-amine;sulfane is sourced from PubChem (CID 162010647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).